GENERAL INFO

Title: carbendazim_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251776
Program: Orca 4.2.1 - RELEASE
Author: Pla Terrada, Paula
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 1.422360
O1 C13 1.339730
O2 C13 1.228921
N3 C6 1.378361
N3 C8 1.351041
N3 H15 1.008562
N4 C7 1.379601
N4 C8 1.350990
N4 H23 1.009808
N5 C13 1.342153
N5 C8 1.313814
C6 C7 1.395037
C6 C9 1.383084
C7 C10 1.382722
C9 C11 1.389067
C9 H16 1.081238
C10 C12 1.389090
C10 H17 1.081224
C11 C12 1.395553
C11 H18 1.081429
C12 H19 1.081415
C14 H21 1.089437
C14 H20 1.089429
C14 H22 1.087686

Solvation input

CPCM Dielectric -0.03718568Eh

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 -663.20237164 Eh
Nuclear Repulsion 850.94124230 Eh
Electronic Energy -1514.14361394 Eh
One Electron Energy -2589.62609445 Eh
Two Electron Energy 1075.48248050 Eh
Potential Energy -1323.68542520 Eh
Kinetic Energy 660.48305355 Eh
Virial Ratio 2.00411717
Dispersion correction -0.007283263 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.51093 -0.70931 -2.22024
y -4.43036 2.23538 -2.19498
z -0.00662 0.00285 -0.00377
μ [Debye] 7.93571

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -663.20237164 Eh
Final Single Point Energy -663.2096549
CPCM Dielectric -0.03718568 Eh
Nuclear Repulsion 850.9412423 Eh
Dispersion correction -0.007283263 Eh

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