GENERAL INFO

Title: carbendazim_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397145
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 C13 1.322492
O1 C14 1.429293
O2 C13 1.212159
N3 C6 1.375476
N3 H15 1.008474
N3 C8 1.353097
N4 C7 1.376039
N4 C8 1.304609
N5 C13 1.362658
N5 C8 1.373131
N5 H23 1.010939
C6 C9 1.385864
C6 C7 1.403402
C7 C10 1.391953
C9 C11 1.386760
C9 H16 1.081728
C10 C12 1.385645
C10 H17 1.082140
C11 C12 1.399935
C11 H18 1.081846
C12 H19 1.082120
C14 H20 1.089144
C14 H21 1.089168
C14 H22 1.085511

Solvation input

CPCM Dielectric -0.02771793Eh

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 -663.20565650 Eh
Nuclear Repulsion 844.82250361 Eh
Electronic Energy -1508.02816010 Eh
One Electron Energy -2577.40333420 Eh
Two Electron Energy 1069.37517410 Eh
Potential Energy -1323.67494171 Eh
Kinetic Energy 660.46928522 Eh
Virial Ratio 2.00414307
Dispersion correction -0.007131483 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.23652 0.48647 -1.75006
y -2.33003 1.80118 -0.52884
z 0.08167 -0.10070 -0.01903
μ [Debye] 4.64721

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -663.2056565 Eh
Final Single Point Energy -663.21278798
CPCM Dielectric -0.02771793 Eh
Nuclear Repulsion 844.82250361 Eh
Dispersion correction -0.007131483 Eh

Report data Creative Commons License
This HTML file Creative Commons License