/fia FbOTf3_-1_1

Title:	/fia FbOTf3_-1_1
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/4551
Program:	Orca 5.0.2 - RELEASE
Author:	Martins, Frederico
Formula:	C3BF10O9S3
Calculation type:	Geometry optimization
Method:	DFT ( BP86 )

JOB |

Atomic coordinates [Å]

26
/fia FbOTf3_-1_1
B	0.861000	-2.669679	-0.409803
S	3.586543	-2.336917	-0.374684
O	2.116093	-1.862209	-0.577689
O	4.403294	-1.791116	-1.434146
O	3.679328	-3.733779	-0.010952
S	0.605793	-4.627649	1.586174
O	0.844741	-3.214653	0.982425
O	0.969748	-4.563521	2.982891
O	1.079495	-5.706056	0.750988
S	0.552289	-3.707723	-2.900265
O	-0.777489	-4.177182	-3.219991
O	0.814987	-3.812799	-1.366065
O	1.048171	-2.469771	-3.462362
C	-1.272981	-4.713463	1.540293
C	4.022634	-1.350407	1.166847
C	1.735053	-5.068172	-3.433448
F	-1.713550	-4.636251	0.272927
F	-1.805453	-3.706603	2.253060
F	-1.664311	-5.885333	2.071762
F	3.255459	-1.724814	2.202142
F	3.853984	-0.035823	0.944785
F	5.313332	-1.584739	1.466834
F	1.420252	-6.227912	-2.836351
F	1.627098	-5.213077	-4.766921
F	2.998872	-4.738870	-3.127260
F	-0.187765	-1.798169	-0.580544

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	O3	1.501816
B1	O7	1.495179
B1	O12	1.491066
B1	F26	1.374260
S2	C15	1.881408
S2	O3	1.558455
S2	O5	1.446421
S2	O4	1.444798
S6	C14	1.881292
S6	O7	1.555046
S6	O8	1.444782
S6	O9	1.443915
S10	C16	1.879903
S10	O12	1.560071
S10	O13	1.447196
S10	O11	1.446003
C14	F19	1.344945
C14	F17	1.343979
C14	F18	1.343626
C15	F22	1.345662
C15	F21	1.343832
C15	F20	1.341855
C16	F24	1.345660
C16	F23	1.341872
C16	F25	1.341428

Solvation input


CPCM Dielectric	-0.06310196Eh
Parameters:
Epsilon	9.0800
Refrac	1.4240
Epsilon function type	CPCM
Radii (Å):
B	2.3040
S	2.1600
O	1.8240
C	2.0400
F	1.7640

Total SCF energy

	Value	Units
Total Energy	-3010.47872288	Eh
Nuclear Repulsion	3813.05807929	Eh
Electronic Energy	-6823.53680216	Eh
One Electron Energy	-11797.23268106	Eh
Two Electron Energy	4973.69587890	Eh
Potential Energy	-6013.10730475	Eh
Kinetic Energy	3002.62858187	Eh
Virial Ratio	2.00261442

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	1.73536	-1.81770	-0.08234
y	-0.35835	0.16635	-0.19200
z	-1.80826	2.41090	0.60264
μ [Debye]			1.62122

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3010.47872288	Eh
Final Single Point Energy	-3010.59845835
CPCM Dielectric	-0.06310196	Eh
Nuclear Repulsion	3813.05807929	Eh

Report data

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