GENERAL INFO

Title: Metolcarb_CONF10_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382136
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 1.372507
O1 C11 1.351095
O2 C11 1.202705
N3 C12 1.440774
N3 H20 1.003551
N3 C11 1.348486
C4 C6 1.385478
C4 C7 1.393234
C4 C10 1.500696
C5 C8 1.387427
C5 C6 1.392319
C6 H13 1.083340
C7 H14 1.083151
C7 C9 1.381653
C8 C9 1.390027
C8 H15 1.076164
C9 H16 1.082195
C10 H19 1.090627
C10 H17 1.091114
C10 H18 1.088955
C12 H21 1.090123
C12 H23 1.090313
C12 H22 1.087058

Total SCF energy

Value Units
Total Energy -554.85868202 Eh
Nuclear Repulsion 670.42732961 Eh
Electronic Energy -1225.28601163 Eh
One Electron Energy -2082.86714880 Eh
Two Electron Energy 857.58113717 Eh
Potential Energy -1107.36511357 Eh
Kinetic Energy 552.50643155 Eh
Virial Ratio 2.00425742
Dispersion correction -0.006882581 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.82693 -2.13917 -0.31224
y -3.83693 2.81714 -1.01979
z 1.45041 -1.02139 0.42902
μ [Debye] 2.92200

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -554.85868202 Eh
Final Single Point Energy -554.8655646
Nuclear Repulsion 670.42732961 Eh
Dispersion correction -0.006882581 Eh

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