S_4_R_1_4_R_1_4_sp_orca

Title:	S_4_R_1_4_R_1_4_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487713
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C6H6S
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

13
S_4_R_1_4_R_1_4_sp_orca
S	2.087212	-0.410401	-0.248650
C	0.502931	-0.042154	-0.052234
C	-0.412964	-1.197585	-0.056707
C	-1.740065	-0.984583	0.092832
C	-2.213691	0.348886	0.251324
C	-1.343403	1.489805	0.262904
C	-0.012536	1.315902	0.115999
H	2.632876	0.827613	-0.200522
H	-0.011081	-2.198879	-0.180211
H	-2.441916	-1.809522	0.093441
H	-3.281872	0.512547	0.370070
H	-1.766784	2.478954	0.388984
H	0.668262	2.159933	0.120491

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

MOLECULAR INFO


Multiplicity	1
Charge	2

Bond distances

Atom1	Atom2	Distance
S1	H8	1.353789
S1	C2	1.638332
C2	C3	1.474417
C2	C7	1.462301
C3	H9	1.085980
C3	C4	1.352379
C4	H10	1.083106
C4	C5	1.423931
C5	H11	1.087150
C5	C6	1.435002
C6	H12	1.083311
C6	C7	1.350196
C7	H13	1.084387

Total SCF energy

	Value	Units
Total Energy	-628.67329139	Eh
Nuclear Repulsion	321.47271823	Eh
Electronic Energy	-950.14600962	Eh
One Electron Energy	-1474.61034456	Eh
Two Electron Energy	524.46433493	Eh
Potential Energy	-1256.41645809	Eh
Kinetic Energy	627.74316670	Eh
Virial Ratio	2.00148170
MP2 Energy	-629.23793615	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-4.00063	3.77600	-0.22462
y	1.86057	-1.39229	0.46828
z	0.56276	-0.50221	0.06055
μ [Debye]			1.32908

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-628.67329139	Eh
Dispersion correction	-0.01015159	Eh
Final Single Point Energy	-629.24808774	Eh
Nuclear Repulsion	321.47271823	Eh
MP2 Energy	-629.23793615	Eh

Report data

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