S_10_P_1_10_F_1_P_1_10_F_1_opt_orca

Title:	S_10_P_1_10_F_1_P_1_10_F_1_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487283
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C6H5F2S
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

14
S_10_P_1_10_F_1_P_1_10_F_1_opt_orca
F	2.959764	0.395611	1.223730
S	2.491951	-0.369928	-0.066892
F	3.021010	0.707005	-1.083611
C	0.812292	-0.146351	-0.052769
C	0.212650	1.103787	0.162521
C	-1.161209	1.153397	0.199776
C	-1.912196	-0.011514	0.026073
C	-1.304224	-1.241105	-0.190494
C	0.074098	-1.324966	-0.230743
H	0.799949	2.002216	0.299186
H	-1.658922	2.097947	0.367721
H	-2.991824	0.046576	0.062900
H	-1.901524	-2.131612	-0.323601
H	0.558285	-2.280963	-0.393799

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
F1	S2	1.571816
S2	C4	1.694533
S2	F3	1.572706
C4	C5	1.403127
C4	C9	1.402048
C5	H10	1.082022
C5	C6	1.375259
C6	C7	1.396844
C6	H11	1.080786
C7	H12	1.081817
C7	C8	1.388678
C8	C9	1.381457
C8	H13	1.080503
C9	H14	1.083953

Total SCF energy

	Value	Units
Total Energy	-827.85376332	Eh
Nuclear Repulsion	530.07450659	Eh
Electronic Energy	-1357.92826990	Eh
One Electron Energy	-2175.97570297	Eh
Two Electron Energy	818.04743306	Eh
Potential Energy	-1652.08347699	Eh
Kinetic Energy	824.22971367	Eh
Virial Ratio	2.00439689

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-13.32849	12.57197	-0.75652
y	-1.32164	0.80845	-0.51318
z	-0.10673	0.04731	-0.05942
μ [Debye]			2.32849

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-827.85376332	Eh
Dispersion correction	-0.00825411	Eh
Final Single Point Energy	-827.83904259	Eh
Nuclear Repulsion	530.07450659	Eh

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