S_3_R_1_3_R_1_3_sp_orca

Title:	S_3_R_1_3_R_1_3_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487677
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C2H6S
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

9
S_3_R_1_3_R_1_3_sp_orca
C	-1.373943	-0.350393	-0.398960
S	-0.011653	0.375106	0.290726
C	1.398038	-0.420229	-0.197693
H	-1.244728	-1.212504	-1.054435
H	-1.990691	0.488093	-0.850014
H	-2.111415	-0.516598	0.446961
H	1.997967	-0.620156	0.743391
H	2.112261	0.385955	-0.554166
H	1.320191	-1.275011	-0.870650

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	1.134492
C1	H4	1.090678
S2	C3	1.690662
C3	H8	1.134513
C3	H7	1.133810
C3	H9	1.090680

Total SCF energy

	Value	Units
Total Energy	-476.54521196	Eh
Nuclear Repulsion	114.58095754	Eh
Electronic Energy	-591.12616951	Eh
One Electron Energy	-864.97380684	Eh
Two Electron Energy	273.84763733	Eh
Potential Energy	-952.50857897	Eh
Kinetic Energy	475.96336701	Eh
Virial Ratio	2.00122246
MP2 Energy	-476.81734401	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	0.07875	-0.06926	0.00948
y	-2.59085	2.21820	-0.37264
z	-2.01493	1.72203	-0.29291
μ [Debye]			1.20500

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-476.54521196	Eh
Dispersion correction	-0.00399589	Eh
Final Single Point Energy	-476.8213399	Eh
Nuclear Repulsion	114.58095754	Eh
MP2 Energy	-476.81734401	Eh

Report data

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