GENERAL INFO

Title: chinomethionat_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400381
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H6N2OS2
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
S1 C15 1.770278
S1 C10 1.748586
S2 C15 1.770132
S2 C12 1.748725
O3 C15 1.195227
N4 C10 1.290457
N4 C6 1.355598
N5 C12 1.291052
N5 C7 1.354139
C6 C7 1.417100
C6 C9 1.405015
C7 C11 1.406563
C8 C13 1.415845
C8 C9 1.373954
C8 C14 1.497500
C9 H16 1.083120
C10 C12 1.421950
C11 H17 1.081902
C11 C13 1.367965
C13 H18 1.082713
C14 H20 1.091752
C14 H19 1.089448
C14 H21 1.088771

Solvation input

CPCM Dielectric -0.01418753Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1365.87617405 Eh
Nuclear Repulsion 1122.88893614 Eh
Electronic Energy -2488.76511019 Eh
One Electron Energy -4102.85721580 Eh
Two Electron Energy 1614.09210560 Eh
Potential Energy -2728.16073904 Eh
Kinetic Energy 1362.28456499 Eh
Virial Ratio 2.00263646
Dispersion correction -0.007441768 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -25.10609 22.30110 -2.80499
y -1.21028 1.29004 0.07976
z 0.08378 -0.05653 0.02725
μ [Debye] 7.13293

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1365.87617405 Eh
Final Single Point Energy -1365.88361582
CPCM Dielectric -0.01418753 Eh
Nuclear Repulsion 1122.88893614 Eh
Dispersion correction -0.007441768 Eh

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