GENERAL INFO

Title: Carbaryl_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386859
Program: Orca 5.0.3 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C12H11NO2
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 C6 1.375217
O1 C14 1.363071
O2 C14 1.198600
N3 H23 1.004731
N3 C15 1.439118
N3 C14 1.349519
C4 C8 1.413276
C4 C5 1.418587
C4 C6 1.414707
C5 C7 1.412667
C5 C9 1.413208
C6 C10 1.363226
C7 C11 1.365238
C7 H16 1.082841
C8 C12 1.366668
C8 H17 1.081173
C9 C13 1.365647
C9 H18 1.083171
C10 H19 1.081830
C10 C11 1.407173
C11 H20 1.081577
C12 H21 1.081892
C12 C13 1.408317
C13 H22 1.081917
C15 H25 1.092097
C15 H26 1.089739
C15 H24 1.086292

Total SCF energy

Value Units
Total Energy -669.18476828 Eh
Nuclear Repulsion 939.46958464 Eh
Electronic Energy -1608.65435292 Eh
One Electron Energy -2772.69641770 Eh
Two Electron Energy 1164.04206478 Eh
Potential Energy -1335.55835607 Eh
Kinetic Energy 666.37358778 Eh
Virial Ratio 2.00421863
Dispersion correction -0.009505075 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.88702 3.44403 -0.44299
y 3.03143 -2.61745 0.41399
z 0.63700 -1.39719 -0.76019
μ [Debye] 2.47158

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -669.18476828 Eh
Final Single Point Energy -669.19427336
Nuclear Repulsion 939.46958464 Eh
Dispersion correction -0.009505075 Eh

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