GENERAL INFO

Title: Isoprocarb_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382877
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 1.382534
O1 C13 1.354497
O2 C13 1.212177
N3 C13 1.335129
N3 C14 1.442665
N3 H26 1.007398
C4 H15 1.091790
C4 C5 1.512879
C4 C6 1.528277
C4 C7 1.527825
C5 C9 1.395785
C5 C8 1.391763
C6 H16 1.091750
C6 H18 1.090452
C6 H17 1.091485
C7 H21 1.091549
C7 H19 1.090934
C7 H20 1.091466
C8 C10 1.386781
C9 C11 1.385425
C9 H22 1.083541
C10 C12 1.384472
C10 H23 1.083094
C11 C12 1.388407
C11 H24 1.082350
C12 H25 1.082099
C14 H28 1.085853
C14 H27 1.090918
C14 H29 1.088847

Solvation input

CPCM Dielectric -0.02369329Eh

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 -633.51115634 Eh
Nuclear Repulsion 910.47421826 Eh
Electronic Energy -1543.98537460 Eh
One Electron Energy -2667.47636427 Eh
Two Electron Energy 1123.49098967 Eh
Potential Energy -1264.20484614 Eh
Kinetic Energy 630.69368980 Eh
Virial Ratio 2.00446725
Dispersion correction -0.011808750 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.11137 0.72855 0.83992
y -10.59182 10.13477 -0.45705
z -1.16996 2.38107 1.21112
μ [Debye] 3.92225

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -633.51115634 Eh
Final Single Point Energy -633.52296509
CPCM Dielectric -0.02369329 Eh
Nuclear Repulsion 910.47421826 Eh
Dispersion correction -0.011808750 Eh

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