GENERAL INFO

Title: Metolcarb_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382137
Program: Orca 5.0.3 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H11NO2
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 C11 1.359340
O1 C5 1.374942
O2 C11 1.200405
N3 C11 1.349620
N3 H20 1.004582
N3 C12 1.438979
C4 C6 1.391939
C4 C10 1.501126
C4 C7 1.390196
C5 C6 1.383868
C5 C8 1.386165
C6 H13 1.082288
C7 C9 1.386749
C7 H14 1.082967
C8 H15 1.081902
C8 C9 1.384313
C9 H16 1.082035
C10 H17 1.091192
C10 H19 1.088964
C10 H18 1.090484
C12 H21 1.090317
C12 H22 1.086143
C12 H23 1.091877

Total SCF energy

Value Units
Total Energy -554.86027336 Eh
Nuclear Repulsion 675.54676352 Eh
Electronic Energy -1230.40703689 Eh
One Electron Energy -2093.20405654 Eh
Two Electron Energy 862.79701965 Eh
Potential Energy -1107.36770739 Eh
Kinetic Energy 552.50743403 Eh
Virial Ratio 2.00425848
Dispersion correction -0.007100366 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.53729 -1.03879 -0.50150
y -3.72568 4.13956 0.41388
z 0.49027 0.13978 0.63005
μ [Debye] 2.30137

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -554.86027336 Eh
Final Single Point Energy -554.86737373
Nuclear Repulsion 675.54676352 Eh
Dispersion correction -0.007100366 Eh

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