GENERAL INFO

Title: Metolcarb_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382135
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 C5 1.375535
O1 C11 1.359945
O2 C11 1.199902
N3 C12 1.438654
N3 H20 1.004596
N3 C11 1.349427
C4 C6 1.389929
C4 C7 1.391405
C4 C10 1.500800
C5 C8 1.384018
C5 C6 1.384849
C6 H13 1.083255
C7 H14 1.083285
C7 C9 1.385368
C8 C9 1.386037
C8 H15 1.081024
C9 H16 1.081985
C10 H18 1.089151
C10 H17 1.091456
C10 H19 1.090365
C12 H23 1.092078
C12 H22 1.086195
C12 H21 1.089888

Total SCF energy

Value Units
Total Energy -554.86009770 Eh
Nuclear Repulsion 673.96088322 Eh
Electronic Energy -1228.82098092 Eh
One Electron Energy -2090.03104925 Eh
Two Electron Energy 861.21006833 Eh
Potential Energy -1107.37430947 Eh
Kinetic Energy 552.51421177 Eh
Virial Ratio 2.00424584
Dispersion correction -0.007094872 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.34461 -1.71515 -0.37054
y -3.32043 2.73016 -0.59026
z 0.75983 -1.43799 -0.67816
μ [Debye] 2.47170

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -554.8600977 Eh
Final Single Point Energy -554.86719258
Nuclear Repulsion 673.96088322 Eh
Dispersion correction -0.007094872 Eh

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