GENERAL INFO

Title: carbendazim_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397146
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H9N3O2
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
O1 C14 1.421948
O1 C13 1.339882
O2 C13 1.226393
N3 H15 1.009204
N3 C8 1.353114
N3 C6 1.379545
N4 H23 1.008355
N4 C7 1.378089
N4 C8 1.352661
N5 C13 1.346637
N5 C8 1.311172
C6 C9 1.382402
C6 C7 1.395091
C7 C10 1.382899
C9 H16 1.081323
C9 C11 1.389552
C10 C12 1.389604
C10 H17 1.081316
C11 C12 1.395187
C11 H18 1.081439
C12 H19 1.081465
C14 H20 1.087011
C14 H21 1.090564
C14 H22 1.090518

Solvation input

CPCM Dielectric -0.03343392Eh

Parameters:
Epsilon 78.3550
Refrac 1.0000
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -663.20535249 Eh
Nuclear Repulsion 846.95141712 Eh
Electronic Energy -1510.15676961 Eh
One Electron Energy -2581.88073336 Eh
Two Electron Energy 1071.72396375 Eh
Potential Energy -1323.68798994 Eh
Kinetic Energy 660.48263744 Eh
Virial Ratio 2.00412231
Dispersion correction -0.007194412 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.08319 -1.91164 -1.82845
y -2.11509 2.32605 0.21096
z -0.00143 0.00049 -0.00095
μ [Debye] 4.67839

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -663.20535249 Eh
Final Single Point Energy -663.21254691
CPCM Dielectric -0.03343392 Eh
Nuclear Repulsion 846.95141712 Eh
Dispersion correction -0.007194412 Eh

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