S_28_P_1_28_O_P_1_28_O_opt_orca

Title:	S_28_P_1_28_O_P_1_28_O_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487517
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C4H4F2N2OS
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

14
S_28_P_1_28_O_P_1_28_O_opt_orca
F	3.597950	0.394578	-0.399124
N	2.236489	0.435651	-0.564550
F	1.987757	-0.674862	-1.331826
S	1.671615	-0.107742	1.099822
N	0.051960	-0.103203	0.645650
C	-0.750204	1.010380	0.504962
C	-1.973644	0.575103	0.104052
C	-1.921917	-0.845359	-0.007021
C	-0.666971	-1.240481	0.329980
O	1.921115	1.071476	1.918251
H	-0.380032	1.998128	0.718816
H	-2.828458	1.203336	-0.085167
H	-2.727256	-1.498243	-0.300347
H	-0.218403	-2.218761	0.374001

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	N2	1.372089
N2	F3	1.372523
N2	S4	1.839699
S4	N5	1.682134
S4	O10	1.456925
N5	C9	1.381995
N5	C6	1.379611
C6	C7	1.359044
C6	H11	1.076293
C7	H12	1.077584
C7	C8	1.425737
C8	C9	1.358153
C8	H13	1.077436
C9	H14	1.077118

Total SCF energy

	Value	Units
Total Energy	-935.67232601	Eh
Nuclear Repulsion	663.77410974	Eh
Electronic Energy	-1599.44643575	Eh
One Electron Energy	-2606.81331375	Eh
Two Electron Energy	1007.36687800	Eh
Potential Energy	-1867.36672184	Eh
Kinetic Energy	931.69439583	Eh
Virial Ratio	2.00426957

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.69697	12.03719	-0.65978
y	-0.27727	-0.42513	-0.70240
z	1.73802	-1.84180	-0.10378
μ [Debye]			2.46364

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-935.67232601	Eh
Dispersion correction	-0.00812314	Eh
Final Single Point Energy	-935.6511026	Eh
Nuclear Repulsion	663.77410974	Eh

Report data

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