frq_c4_0_1

Title:	frq_c4_0_1_inp
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/3634
Program:	ADF 2019
Author:	Swart, Marcel
Formula:	C25H57FeN5Si3
Calculation type:	Single point (Solvation)
Method(s):	DFT ( S12g-x PBEc )
	PW92 == Not Default ==
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM
Temperature	298.150000 K
Pressure	1.000000 atm

ATOM INFO

Atomic coordinates [Å]

91
frq_c4_0_1_inp
H	1.784170	2.845200	0.696960
H	0.796000	2.468090	2.115260
C	2.232400	0.471000	-1.958600
H	3.300030	0.313640	-2.154520
H	2.084130	1.561440	-1.933410
C	1.418060	-0.129380	-3.088670
H	1.630180	0.350910	-4.055020
H	1.663180	-1.191920	-3.180570
C	4.251660	0.058860	1.161960
C	-0.274240	4.484890	-1.148920
H	0.073010	5.398430	-0.652790
H	-1.154150	4.747070	-1.745420
H	0.518380	4.157800	-1.831680
C	-2.121260	5.140250	1.490940
H	-2.991590	5.420130	2.103560
H	-2.138400	5.767780	0.592370
H	-1.223540	5.399710	2.065820
C	-2.245500	2.841610	2.454890
H	-1.404810	3.073620	3.118420
H	-2.226240	1.764200	2.272620
H	-3.172850	3.079680	2.997710
C	3.579190	0.548240	2.445910
H	4.254550	1.226910	2.988590
H	3.333390	-0.281680	3.117890
H	2.649910	1.086010	2.242420
C	4.668340	1.264920	0.317300
H	3.809840	1.891150	0.051470
H	5.169670	0.968350	-0.612490
H	5.373450	1.894910	0.879940
C	2.276860	-2.365830	1.274910
H	3.062700	-3.032310	1.648760
H	1.566420	-2.965820	0.696770
H	1.742590	-1.930240	2.120640
C	5.499290	-0.753000	1.525690
H	6.179070	-0.139720	2.136330
H	6.057490	-1.075040	0.639050
H	5.253760	-1.646730	2.112680
C	4.024010	-2.005810	-1.143840
H	4.695480	-1.374770	-1.735140
H	3.345900	-2.523730	-1.831780
H	4.637180	-2.767440	-0.648560
C	-3.432990	3.368730	0.322270
H	-4.333310	3.653030	0.887300
H	-3.525790	2.306970	0.069240
H	-3.444600	3.940030	-0.614510
N	0.008230	-0.005580	2.556590
H	1.085960	4.166010	1.655080
Fe	0.004250	0.000910	-0.460900
Si	-2.443910	-2.090360	0.179670
C	0.906500	3.154050	1.274020
C	0.005920	-0.001000	1.381390
Si	-0.600370	3.167500	0.169470
Si	3.044950	-1.065490	0.174650
N	-0.992850	-1.502070	-0.680230
N	1.804670	-0.109760	-0.684730
N	-0.802270	1.614140	-0.688990
N	0.004130	-0.005200	-2.726470
C	-2.087050	-3.712780	1.146660
C	-0.704140	-2.168970	-1.951080
H	-1.378070	-3.012170	-2.145330
H	0.312300	-2.590640	-1.921740
C	-0.809980	-1.168570	-3.086190
H	-0.496030	-1.597490	-4.048940
H	-1.851960	-0.849270	-3.184370
C	-3.168800	-0.783820	1.301100
H	-2.522410	-0.558690	2.150610
H	-4.142750	-1.126800	1.669000
H	-3.323640	0.141880	0.737470
C	-3.419390	-4.376660	1.510330
H	-4.059310	-3.717290	2.109690
H	-3.234860	-5.281870	2.108390
H	-3.986720	-4.681260	0.623260
C	-3.757430	-2.432130	-1.138780
H	-4.721420	-2.589390	-0.641640
H	-3.555010	-3.314630	-1.754310
H	-3.865770	-1.567490	-1.803810
C	-2.179630	3.646190	1.155110
C	-1.520740	1.689720	-1.962180
H	-1.917680	2.692540	-2.161820
H	-2.391540	1.016810	-1.933380
C	-0.596280	1.279750	-3.092740
H	-1.121010	1.218370	-4.057300
H	0.200800	2.023150	-3.190520
C	-1.264780	-4.676460	0.288480
H	-0.293090	-4.250210	0.015730
H	-1.783140	-4.953420	-0.638100
H	-1.072270	-5.606950	0.843410
C	-1.317500	-3.394340	2.430040
H	-1.902490	-2.764090	3.109160
H	-0.381100	-2.868790	2.226440
H	-1.076660	-4.325630	2.964960

MOLECULAR INFO

Charge:	0
Multiplicity:	1
Spin polarization:	0

Solvation input

Division Level for Surface Triangles (NDIV)	3
Final Division Level for Triangles (NFDIV)	1
Radius of the Solvent (RSOL)	3.18000	Å
Dielectric Constant (EPSL)	7.58000
COSMO equation is solved iteratively-	conjugate-gradient
Maximun of Iterations for Charges (NCIX)	1000
Criterion for Charge convergence (CCNV)	1.0E-10
Geometry-dependent empirical factor	0.00000

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-346.2875	eV
Kinetic Energy	436.8274	eV
Coulomb (Steric+OrbInt) Energy	-131.3675	eV
XC Energy	-464.9949	eV
Solvation	-0.4339	eV
Dispersion Energy	-3.0290	eV
Total Bonding Energy	-509.2854	eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)


Sum-of-Fragments:	0.00000000027794
Orthogonalized Fragments:	0.00057591291819
SCF:	0.00051549687006

MOs / SFO gross populations

AllHomo/Lumo range:

MOs Energies

Orbital Energies, all Irreps, both Spins

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC spin density (spinA - spinB)

Quadrupole Moment (Buckingham convention)


quad-xx	1.84324851
quad-xy	0.03194253
quad-xz	-0.11696535
quad-yy	1.87040294
quad-yz	0.03634716
quad-zz	-3.71365146

S**2

	exact	expectation value
Total S2 (S squared)	0.00000	0.00000

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	21.234942	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	44.892	37.130	183.438	265.460
	Internal Energy (kcal.mol-1):	0.889	0.889	518.101	519.878
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	178.830	184.791
	G (kJ.mol-1 // kcal.mol-1)				-47292.1 // -11303.1

Timing

Factor
Cpu	42434.72
System	1949.79
Elapsed	45685.71

Report data

This HTML file

GENERAL INFO

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Solvation input

JOB | SCF Converged

Bonding Energy (Summary)

Fit Test

MOs / SFO gross populations

MOs Energies

Orbital Energies, all Irreps, both Spins

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC spin density (spinA - spinB)

Quadrupole Moment (Buckingham convention)

S**2

Vibrational Frequencies and Intensities

IR spectrum

Zero Point Energy

Thermochemistry

Timing