S_4_P_1_4_F_P_1_4_F_opt_orca

Title:	S_4_P_1_4_F_P_1_4_F_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487706
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C6H6F2S
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

15
S_4_P_1_4_F_P_1_4_F_opt_orca
S	-2.469842	-0.207191	-0.008594
F	-2.548894	0.179791	1.662744
F	-2.411331	-0.875781	-1.593056
C	-0.673944	-0.011487	-0.011467
C	0.050278	-0.081251	1.170172
C	1.424854	0.094608	1.132320
C	2.067371	0.370180	-0.064213
C	1.329140	0.463739	-1.232923
C	-0.042758	0.264594	-1.216929
H	-2.637762	-1.469780	0.393679
H	-0.438326	-0.271219	2.112237
H	1.991998	0.021958	2.050506
H	3.139244	0.514737	-0.085077
H	1.819797	0.685372	-2.171041
H	-0.600124	0.321731	-2.138357

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C4	1.806532
S1	F2	1.717374
S1	H10	1.335721
S1	F3	1.720743
C4	C9	1.388436
C4	C5	1.387673
C5	C6	1.386297
C5	H11	1.078104
C6	C7	1.385806
C6	H12	1.081663
C7	C8	1.385504
C7	H13	1.081778
C8	C9	1.386369
C8	H14	1.081633
C9	H15	1.078402

Total SCF energy

	Value	Units
Total Energy	-828.74359049	Eh
Nuclear Repulsion	533.64010901	Eh
Electronic Energy	-1362.38369950	Eh
One Electron Energy	-2201.10477540	Eh
Two Electron Energy	838.72107590	Eh
Potential Energy	-1653.95845302	Eh
Kinetic Energy	825.21486253	Eh
Virial Ratio	2.00427613

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.77969	-9.84557	0.93411
y	0.63900	-0.82115	-0.18215
z	0.12472	-0.03647	0.08825
μ [Debye]			2.42942

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-828.74359049	Eh
Dispersion correction	-0.00888075	Eh
Final Single Point Energy	-828.72057695	Eh
Nuclear Repulsion	533.64010901	Eh

Report data

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