S_3_P_1_3_O_P_1_3_O_opt_orca

Title:	S_3_P_1_3_O_P_1_3_O_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487673
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C2H6OS
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

10
S_3_P_1_3_O_P_1_3_O_opt_orca
C	-1.320473	0.279649	0.218478
S	-0.003111	0.213448	-1.029639
C	1.360327	-0.034592	0.144194
O	-0.179815	-1.066269	-1.776777
H	-2.267236	0.333338	-0.315857
H	-1.209922	1.162165	0.846690
H	-1.301951	-0.626300	0.823379
H	1.162623	-0.904972	0.769250
H	1.497301	0.853453	0.759831
H	2.262158	-0.209820	-0.439348

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	S2	1.815935
C1	H6	1.088901
C1	H5	1.088465
C1	H7	1.089492
S2	C3	1.816142
S2	O4	1.492352
C3	H9	1.089217
C3	H8	1.089653
C3	H10	1.088359

Total SCF energy

	Value	Units
Total Energy	-552.41607859	Eh
Nuclear Repulsion	183.60662499	Eh
Electronic Energy	-736.02270358	Eh
One Electron Energy	-1123.84579148	Eh
Two Electron Energy	387.82308790	Eh
Potential Energy	-1103.15296674	Eh
Kinetic Energy	550.73688814	Eh
Virial Ratio	2.00304899

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.30073	-0.15425	0.14648
y	1.02697	-0.12952	0.89745
z	6.22157	-4.91815	1.30341
μ [Debye]			4.03958

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-552.41607859	Eh
Dispersion correction	-0.00393136	Eh
Final Single Point Energy	-552.40682257	Eh
Nuclear Repulsion	183.60662499	Eh

Report data

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