Metam_CONF1_gas

Title:	Metam_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351616
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_CONF1_gas
S	-1.749956	-0.514544	-0.000040
S	0.427732	1.548492	0.000218
N	0.760128	-1.091349	-0.000197
C	2.201072	-1.044270	0.000251
C	-0.045802	-0.023612	-0.000040
H	0.341189	-2.007740	-0.000156
H	2.600782	-1.534566	0.888266
H	2.518235	-0.005658	-0.000852
H	2.601270	-1.536650	-0.886378
H	-2.232963	0.729144	-0.000114

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	C5	1.773459
S1	H10	1.334187
S2	C5	1.641873
N3	C4	1.441713
N3	C5	1.337754
N3	H6	1.007612
C4	H8	1.085960
C4	H7	1.090288
C4	H9	1.090279

Total SCF energy

	Value	Units
Total Energy	-930.38959843	Eh
Nuclear Repulsion	276.19617221	Eh
Electronic Energy	-1206.58577065	Eh
One Electron Energy	-1829.80056618	Eh
Two Electron Energy	623.21479554	Eh
Potential Energy	-1858.88482716	Eh
Kinetic Energy	928.49522873	Eh
Virial Ratio	2.00204026
Dispersion correction	-0.001867910	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.50983	-5.29025	0.21958
y	-4.15006	2.76551	-1.38455
z	0.00044	-0.00046	-0.00002
μ [Debye]			3.56322

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-930.38959843	Eh
Final Single Point Energy	-930.39146634
Nuclear Repulsion	276.19617221	Eh
Dispersion correction	-0.001867910	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License