Metam_CONF2_gas

Title:	Metam_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351615
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C2H5NS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

10
Metam_CONF2_gas
S	-1.298034	-0.822147	-0.007886
S	0.034758	1.873108	0.003151
N	1.271857	-0.446949	0.008282
C	1.423548	-1.881609	-0.005584
C	0.120777	0.231787	0.001852
H	2.096885	0.130078	0.003774
H	2.482977	-2.117114	0.044028
H	1.020609	-2.326075	-0.917921
H	0.936588	-2.347438	0.853243
H	-2.172369	0.186012	-0.002812

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	H10	1.334493
S1	C5	1.767455
S2	C5	1.643574
N3	H6	1.006803
N3	C4	1.442724
N3	C5	1.336304
C4	H8	1.091911
C4	H7	1.086422
C4	H9	1.091655

Total SCF energy

	Value	Units
Total Energy	-930.38957813	Eh
Nuclear Repulsion	277.65639533	Eh
Electronic Energy	-1208.04597347	Eh
One Electron Energy	-1832.64173528	Eh
Two Electron Energy	624.59576182	Eh
Potential Energy	-1858.88609079	Eh
Kinetic Energy	928.49651266	Eh
Virial Ratio	2.00203885
Dispersion correction	-0.001910972	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.12705	-3.49760	0.62945
y	-6.15436	4.69537	-1.45898
z	-0.01394	0.00984	-0.00410
μ [Debye]			4.03886

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-930.38957813	Eh
Final Single Point Energy	-930.3914891
Nuclear Repulsion	277.65639533	Eh
Dispersion correction	-0.001910972	Eh

Report data

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