GENERAL INFO

Title: Isoprocarb_CONF14_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382882
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 1.380839
O1 C13 1.359972
O2 C13 1.200128
N3 H26 1.004794
N3 C14 1.438347
N3 C13 1.349738
C4 H15 1.092719
C4 C5 1.513190
C4 C7 1.530800
C4 C6 1.525322
C5 C9 1.392057
C5 C8 1.392985
C6 H18 1.091243
C6 H16 1.090383
C6 H17 1.090054
C7 H19 1.091401
C7 H20 1.089529
C7 H21 1.091433
C8 C10 1.383079
C9 C11 1.386403
C9 H22 1.081852
C10 C12 1.384840
C10 H23 1.082253
C11 C12 1.384849
C11 H24 1.081918
C12 H25 1.081695
C14 H28 1.090962
C14 H29 1.091186
C14 H27 1.086103

Total SCF energy

Value Units
Total Energy -633.49351765 Eh
Nuclear Repulsion 909.76276753 Eh
Electronic Energy -1543.25628519 Eh
One Electron Energy -2665.34051613 Eh
Two Electron Energy 1122.08423094 Eh
Potential Energy -1264.21574247 Eh
Kinetic Energy 630.72222482 Eh
Virial Ratio 2.00439384
Dispersion correction -0.011627418 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.33987 0.24510 0.58498
y -10.69478 10.32693 -0.36785
z 0.47106 0.31340 0.78446
μ [Debye] 2.65724

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -633.49351765 Eh
Final Single Point Energy -633.50514507
Nuclear Repulsion 909.76276753 Eh
Dispersion correction -0.011627418 Eh

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