S_4_R_1_4_R_1_4_opt_orca

Title:	S_4_R_1_4_R_1_4_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487712
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C6H6S
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

13
S_4_R_1_4_R_1_4_opt_orca
S	2.651291	-0.601987	-0.322313
C	1.067010	-0.233740	-0.125897
C	0.151116	-1.389171	-0.130370
C	-1.175985	-1.176168	0.019169
C	-1.649611	0.157300	0.177661
C	-0.779323	1.298219	0.189241
C	0.551544	1.124316	0.042336
H	3.196955	0.636027	-0.274185
H	0.552998	-2.390465	-0.253874
H	-1.877837	-2.001108	0.019778
H	-2.717793	0.320961	0.296407
H	-1.202705	2.287368	0.315321
H	1.232341	1.968347	0.046828

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	1.474416
C2	C7	1.462301
C3	H9	1.085980
C3	C4	1.352379
C4	H10	1.083108
C4	C5	1.423931
C5	H11	1.087151
C5	C6	1.435002
C6	H12	1.083312
C6	C7	1.350196
C7	H13	1.084386

Total SCF energy

	Value	Units
Total Energy	-628.64295983	Eh
Nuclear Repulsion	321.47505214	Eh
Electronic Energy	-950.11801197	Eh
One Electron Energy	-1473.96054341	Eh
Two Electron Energy	523.84253145	Eh
Potential Energy	-1255.11250377	Eh
Kinetic Energy	626.46954395	Eh
Virial Ratio	2.00346931

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-4.00063	3.83794	-0.16269
y	1.86057	-1.32730	0.53327
z	0.56276	-0.50350	0.05926
μ [Debye]			1.42514

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-628.64295983	Eh
Dispersion correction	-0.00747633	Eh
Final Single Point Energy	-628.63390246	Eh
Nuclear Repulsion	321.47505214	Eh

Report data

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