Metam_CONF3_gas

Title:	Metam_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351614
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_CONF3_gas
S	-1.323888	-0.809155	0.000093
S	0.036298	1.860370	0.000566
N	1.272581	-0.452017	-0.000591
C	1.503796	-1.874795	0.000521
C	0.116300	0.216948	-0.003137
H	2.083823	0.146984	-0.000436
H	0.567266	-2.425922	0.012872
H	2.073682	-2.171391	0.881657
H	2.054843	-2.177439	-0.890596
H	-2.170739	0.222114	0.002038

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	1.768344
S1	H10	1.334420
S2	C5	1.645372
N3	C4	1.441443
N3	H6	1.008422
N3	C5	1.335854
C4	H8	1.090477
C4	H9	1.090567
C4	H7	1.086730

Total SCF energy

	Value	Units
Total Energy	-930.38826063	Eh
Nuclear Repulsion	276.87459750	Eh
Electronic Energy	-1207.26285814	Eh
One Electron Energy	-1831.06910034	Eh
Two Electron Energy	623.80624220	Eh
Potential Energy	-1858.88314326	Eh
Kinetic Energy	928.49488263	Eh
Virial Ratio	2.00203919
Dispersion correction	-0.001888021	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.34011	-3.70065	0.63946
y	-6.08588	4.62398	-1.46190
z	0.00573	-0.00395	0.00178
μ [Debye]			4.05578

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-930.38826063	Eh
Final Single Point Energy	-930.39014866
Nuclear Repulsion	276.8745975	Eh
Dispersion correction	-0.001888021	Eh

Report data

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