S_10_R_1_10_R_1_10_opt_orca

Title:	S_10_R_1_10_R_1_10_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487292
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C6H5FS
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

13
S_10_R_1_10_R_1_10_opt_orca
F	3.367733	-0.751620	-0.091171
S	2.633399	0.614854	-0.077454
C	1.051763	0.234056	-0.035861
C	0.159515	1.404796	-0.006945
C	-1.176130	1.189943	0.038591
C	-1.668022	-0.145144	0.054044
C	-0.809667	-1.290586	0.021428
C	0.531846	-1.126828	-0.022889
H	0.563221	2.413963	-0.019822
H	-1.870230	2.021116	0.063481
H	-2.742488	-0.304312	0.091576
H	-1.243663	-2.283034	0.032971
H	1.202622	-1.977304	-0.048049

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

MOLECULAR INFO


Multiplicity	1
Charge	2

Bond distances

Atom1	Atom2	Distance
F1	S2	1.551350
S2	C3	1.627363
C3	C4	1.472269
C3	C8	1.456876
C4	H9	1.086997
C4	C5	1.353582
C5	C6	1.422903
C5	H10	1.083163
C6	H11	1.086840
C6	C7	1.431738
C7	H12	1.083254
C7	C8	1.352197
C8	H13	1.083459

Total SCF energy

	Value	Units
Total Energy	-727.66814307	Eh
Nuclear Repulsion	411.63947224	Eh
Electronic Energy	-1139.30761531	Eh
One Electron Energy	-1788.54397873	Eh
Two Electron Energy	649.23636342	Eh
Potential Energy	-1452.46432945	Eh
Kinetic Energy	724.79618637	Eh
Virial Ratio	2.00396243

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-10.57055	8.78483	-1.78572
y	0.30930	0.15375	0.46305
z	0.30184	-0.25138	0.05045
μ [Debye]			4.69080

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-727.66814307	Eh
Dispersion correction	-0.00756059	Eh
Final Single Point Energy	-727.65808627	Eh
Nuclear Repulsion	411.63947224	Eh

Report data

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