S_3_R_1_3_R_1_3_opt_orca

Title:	S_3_R_1_3_R_1_3_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487676
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C2H6S
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

9
S_3_R_1_3_R_1_3_opt_orca
C	-1.384602	-0.000867	-0.221211
S	-0.022311	0.724632	0.468474
C	1.387380	-0.070703	-0.019944
H	-1.255387	-0.862977	-0.876686
H	-2.001350	0.837619	-0.672265
H	-2.122073	-0.167072	0.624710
H	1.987308	-0.270629	0.921140
H	2.101603	0.735482	-0.376417
H	1.309532	-0.925485	-0.692901

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

MOLECULAR INFO


Multiplicity	1
Charge	2

Bond distances

Atom1	Atom2	Distance
C1	S2	1.690518
C1	H5	1.134410
C1	H6	1.134491
C1	H4	1.090678
S2	C3	1.690662
C3	H8	1.134514
C3	H7	1.133809
C3	H9	1.090680

Total SCF energy

	Value	Units
Total Energy	-476.44183160	Eh
Nuclear Repulsion	114.58333350	Eh
Electronic Energy	-591.02516510	Eh
One Electron Energy	-864.62187815	Eh
Two Electron Energy	273.59671304	Eh
Potential Energy	-951.79646098	Eh
Kinetic Energy	475.35462938	Eh
Virial Ratio	2.00228714

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	0.07875	-0.06795	0.01080
y	-2.59085	2.16187	-0.42898
z	-2.01493	1.67820	-0.33674
μ [Debye]			1.38646

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-476.4418316	Eh
Dispersion correction	-0.00299633	Eh
Final Single Point Energy	-476.43333887	Eh
Nuclear Repulsion	114.5833335	Eh

Report data

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