S_3_P_1_3_F_P_1_3_F_opt_orca

Title:	S_3_P_1_3_F_P_1_3_F_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487670
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C2H6F2S
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

11
S_3_P_1_3_F_P_1_3_F_opt_orca
C	-1.427467	0.076432	-0.113595
S	0.066223	-0.931253	-0.001242
F	-0.020272	-0.892969	1.730095
F	0.153218	-0.844112	-1.732973
C	1.397352	0.282404	0.117390
H	-2.184228	-0.517083	-0.620898
H	-1.218602	0.958132	-0.714311
H	-1.761526	0.349569	0.879849
H	1.152928	1.004373	0.891134
H	2.301138	-0.249167	0.407382
H	1.541236	0.763774	-0.842832

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	S2	1.805315
C1	H8	1.083111
C1	H7	1.087143
C1	H6	1.087338
S2	C5	1.805254
S2	F4	1.736103
S2	F3	1.733919
C5	H9	1.086123
C5	H11	1.083719
C5	H10	1.087884

Total SCF energy

	Value	Units
Total Energy	-676.67527826	Eh
Nuclear Repulsion	277.41824479	Eh
Electronic Energy	-954.09352305	Eh
One Electron Energy	-1487.10349892	Eh
Two Electron Energy	533.00997587	Eh
Potential Energy	-1350.96194413	Eh
Kinetic Energy	674.28666587	Eh
Virial Ratio	2.00354243

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.43776	0.37158	-0.06618
y	5.90713	-5.03242	0.87471
z	0.00482	-0.00063	0.00420
μ [Debye]			2.22973

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-676.67527826	Eh
Dispersion correction	-0.0044331	Eh
Final Single Point Energy	-676.65538841	Eh
Nuclear Repulsion	277.41824479	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License