S_10_P_1_10_F_P_1_10_F_opt_orca

Title:	S_10_P_1_10_F_P_1_10_F_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487286
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C6H5F3S
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

15
S_10_P_1_10_F_P_1_10_F_opt_orca
F	2.599238	-0.257529	1.471900
S	2.438395	0.338135	-0.099277
F	2.943693	-1.099189	-0.589927
F	2.287092	0.731082	-1.738568
C	0.663224	0.148630	-0.000747
C	0.097174	-0.892053	0.724948
C	-1.282367	-1.001746	0.777197
C	-2.087835	-0.064090	0.147569
C	-1.511767	0.983486	-0.552887
C	-0.132928	1.087148	-0.645780
H	0.711758	-1.616045	1.237641
H	-1.729122	-1.822199	1.322025
H	-3.164789	-0.150329	0.203986
H	-2.133894	1.718943	-1.044456
H	0.302028	1.895854	-1.213424

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	S2	1.687982
S2	C5	1.787974
S2	F4	1.692506
S2	F3	1.600614
C5	C6	1.389268
C5	C10	1.389511
C6	H11	1.079228
C6	C7	1.384881
C7	C8	1.387231
C7	H12	1.081467
C8	C9	1.385608
C8	H13	1.081873
C9	C10	1.385847
C9	H14	1.081471
C10	H15	1.079542

Total SCF energy

	Value	Units
Total Energy	-927.79551731	Eh
Nuclear Repulsion	656.49809356	Eh
Electronic Energy	-1584.29361087	Eh
One Electron Energy	-2584.06371547	Eh
Two Electron Energy	999.77010459	Eh
Potential Energy	-1851.37974717	Eh
Kinetic Energy	923.58422986	Eh
Virial Ratio	2.00455972

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.89077	13.56481	-1.32596
y	0.57046	-0.38699	0.18347
z	1.42441	-1.22628	0.19813
μ [Debye]			3.43951

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-927.79551731	Eh
Dispersion correction	-0.00903397	Eh
Final Single Point Energy	-927.7709103	Eh
Nuclear Repulsion	656.49809356	Eh

Report data

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