GENERAL INFO

Title: Isoprocarb_CONF14_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382878
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 1.382092
O1 C13 1.356214
O2 C13 1.211851
N3 H26 1.008407
N3 C14 1.441160
N3 C13 1.335661
C4 H15 1.093090
C4 C5 1.513685
C4 C7 1.530039
C4 C6 1.524778
C5 C9 1.393978
C5 C8 1.394149
C6 H18 1.091773
C6 H16 1.091223
C6 H17 1.091499
C7 H19 1.092205
C7 H20 1.090851
C7 H21 1.091853
C8 C10 1.383956
C9 C11 1.388222
C9 H22 1.082549
C10 C12 1.386553
C10 H23 1.083231
C11 C12 1.386554
C11 H24 1.082514
C12 H25 1.082266
C14 H28 1.090158
C14 H29 1.090346
C14 H27 1.086171

Solvation input

CPCM Dielectric -0.02330291Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -633.51038829 Eh
Nuclear Repulsion 909.91883458 Eh
Electronic Energy -1543.42922288 Eh
One Electron Energy -2666.31105136 Eh
Two Electron Energy 1122.88182848 Eh
Potential Energy -1264.19727121 Eh
Kinetic Energy 630.68688291 Eh
Virial Ratio 2.00447687
Dispersion correction -0.011640281 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.38349 0.43007 0.81356
y -10.73544 10.13285 -0.60259
z 0.39422 0.79938 1.19360
μ [Debye] 3.97827

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -633.51038829 Eh
Final Single Point Energy -633.52202858
CPCM Dielectric -0.02330291 Eh
Nuclear Repulsion 909.91883458 Eh
Dispersion correction -0.011640281 Eh

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