GENERAL INFO

Title: Carbaryl_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386861
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 1.372505
O1 C14 1.363227
O2 C14 1.199136
N3 H23 1.005159
N3 C15 1.439053
N3 C14 1.348813
C4 C8 1.414137
C4 C5 1.418789
C4 C6 1.415629
C5 C7 1.412069
C5 C9 1.413333
C6 C10 1.364951
C7 H16 1.082808
C7 C11 1.365337
C8 C12 1.366583
C8 H17 1.080821
C9 H18 1.083153
C9 C13 1.365574
C10 H19 1.080861
C10 C11 1.406631
C11 H20 1.081569
C12 H21 1.081956
C12 C13 1.408380
C13 H22 1.081938
C15 H26 1.086114
C15 H25 1.091535
C15 H24 1.090559

Total SCF energy

Value Units
Total Energy -669.18479927 Eh
Nuclear Repulsion 933.77415145 Eh
Electronic Energy -1602.95895071 Eh
One Electron Energy -2761.26209528 Eh
Two Electron Energy 1158.30314457 Eh
Potential Energy -1335.55504829 Eh
Kinetic Energy 666.37024902 Eh
Virial Ratio 2.00422370
Dispersion correction -0.009254433 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.79804 3.46173 -0.33632
y 2.99530 -2.29560 0.69969
z 0.40168 -1.05167 -0.64999
μ [Debye] 2.57357

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -669.18479927 Eh
Final Single Point Energy -669.1940537
Nuclear Repulsion 933.77415145 Eh
Dispersion correction -0.009254433 Eh

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