GENERAL INFO

Title: Isoprocarb_CONF10_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382884
Program: Orca 5.0.3 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C11H15NO2
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 C8 1.379373
O1 C13 1.360673
O2 C13 1.199728
N3 C14 1.438581
N3 H26 1.004891
N3 C13 1.349740
C4 C7 1.531144
C4 C6 1.525253
C4 C5 1.513553
C4 H15 1.093592
C5 C9 1.392476
C5 C8 1.392746
C6 H17 1.091464
C6 H18 1.090391
C6 H16 1.090296
C7 H21 1.091502
C7 H19 1.089339
C7 H20 1.091557
C8 C10 1.384144
C9 H22 1.081844
C9 C11 1.385866
C10 H23 1.081943
C10 C12 1.384198
C11 H24 1.081922
C11 C12 1.385286
C12 H25 1.081714
C14 H29 1.086200
C14 H28 1.090370
C14 H27 1.091711

Total SCF energy

Value Units
Total Energy -633.49338376 Eh
Nuclear Repulsion 905.67141293 Eh
Electronic Energy -1539.16479669 Eh
One Electron Energy -2657.13594631 Eh
Two Electron Energy 1117.97114962 Eh
Potential Energy -1264.21415820 Eh
Kinetic Energy 630.72077444 Eh
Virial Ratio 2.00439594
Dispersion correction -0.011433897 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.28883 0.84657 0.55774
y -10.83589 10.20074 -0.63516
z -0.41518 1.09118 0.67600
μ [Debye] 2.75110

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -633.49338376 Eh
Final Single Point Energy -633.50481766
Nuclear Repulsion 905.67141293 Eh
Dispersion correction -0.011433897 Eh

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