opt_ic_0_1_2219687_out

Title:	opt_ic_0_1_2219687_out
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/4928
Program:	ADF 2019
Author:	Swart, Marcel
Formula:	C14H32N4
Calculation type:	Single point Quild (Solvation)
Method(s):	DFT ( 4. 2. 1 )
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM

ATOM INFO

Atomic coordinates [Å]

50
opt_ic_0_1_2219687_out
H	-3.245800	0.183000	-2.216300
C	-2.013700	1.382600	-0.982300
H	-1.284000	1.470100	-1.794200
H	-2.718800	2.239500	-1.091000
C	-2.194900	1.374700	1.425900
H	-2.993100	2.150100	1.417400
N	-1.297300	1.479100	0.285700
C	-0.495600	2.700400	0.341600
H	-1.081100	3.583500	0.002200
H	-0.228100	2.885500	1.387400
C	0.794100	2.625800	-0.487300
H	1.172000	3.659400	-0.635500
H	0.560100	2.236100	-1.481600
N	1.806800	1.766900	0.121900
C	2.713600	1.148300	-0.846200
H	3.505100	1.863100	-1.157700
H	2.135400	0.897000	-1.742600
C	3.369200	-0.140500	-0.323900
H	3.612000	-0.037200	0.738800
H	4.324700	-0.286000	-0.843600
C	2.549900	-1.416000	-0.561000
H	2.465100	-1.571400	-1.645900
H	3.132500	-2.277400	-0.160500
N	1.193300	-1.421300	-0.018100
C	0.524700	-2.647700	-0.441400
H	0.466700	-2.627400	-1.537100
H	1.125400	-3.547500	-0.177000
C	-0.865300	-2.909500	0.150500
H	-0.755400	-3.232800	1.192400
H	-1.271500	-3.780000	-0.409900
N	-1.816700	-1.795500	0.149900
C	-1.985700	-1.208600	-1.182600
H	-2.459300	-1.950000	-1.863000
H	-0.988800	-0.984000	-1.572700
C	-2.808300	0.090700	-1.214400
H	-3.655000	0.038600	-0.524000
H	-1.619000	1.486200	2.350900
H	-2.663300	0.387800	1.434800
C	2.535500	2.469900	1.167400
H	3.129700	3.317200	0.760100
H	3.222100	1.791000	1.682900
H	1.839000	2.868000	1.912200
C	1.165800	-1.225600	1.424500
H	1.705800	-2.030400	1.970800
H	0.125800	-1.191600	1.757000
H	1.619100	-0.260300	1.656300
C	-3.078400	-2.281500	0.700500
H	-3.535500	-3.067400	0.061000
H	-3.802000	-1.469800	0.810800
H	-2.899100	-2.711000	1.692800

MOLECULAR INFO

Charge:	0
Multiplicity:	1

Solvation input

Division Level for Surface Triangles (NDIV)	3
Final Division Level for Triangles (NFDIV)	1
Radius of the Solvent (RSOL)	2.76000	Å
Dielectric Constant (EPSL)	37.50000
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

Timing

Factor
Cpu	118.90
System	2.20
Elapsed	121.86

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-193.4064	eV
Kinetic Energy	263.9360	eV
Coulomb (Steric+OrbInt) Energy	-91.3466	eV
XC Energy	-243.9971	eV
Solvation	0.0373	eV
Dispersion Energy	-3.0959	eV
Total Bonding Energy	-267.8728	eV

MOs / SFO gross populations

AllHomo/Lumo range:

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Quadrupole Moment (Buckingham convention)


quad-xx	0.98440984
quad-xy	2.20347306
quad-xz	-0.65960498
quad-yy	-3.05836757
quad-yz	0.87314339
quad-zz	2.07395773

Timing

Factor
Cpu	119.13
System	2.26
Elapsed	122.24

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