GENERAL INFO

Title: Isoprocarb_CONF11_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382879
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 C13 1.355721
O1 C8 1.380716
O2 C13 1.210963
N3 C14 1.441211
N3 H26 1.007366
N3 C13 1.335843
C4 H15 1.093476
C4 C5 1.513819
C4 C6 1.530393
C4 C7 1.524656
C5 C9 1.394008
C5 C8 1.393919
C6 H17 1.092045
C6 H16 1.090584
C6 H18 1.091762
C7 H20 1.091580
C7 H21 1.091534
C7 H19 1.091697
C8 C10 1.384854
C9 C11 1.387513
C9 H22 1.082109
C10 C12 1.385680
C10 H23 1.083054
C11 H24 1.082322
C11 C12 1.386500
C12 H25 1.082138
C14 H27 1.090786
C14 H28 1.087362
C14 H29 1.086015

Solvation input

CPCM Dielectric -0.02371577Eh

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 -633.51077561 Eh
Nuclear Repulsion 907.19989167 Eh
Electronic Energy -1540.71066728 Eh
One Electron Energy -2660.80211556 Eh
Two Electron Energy 1120.09144829 Eh
Potential Energy -1264.20913536 Eh
Kinetic Energy 630.69835975 Eh
Virial Ratio 2.00445921
Dispersion correction -0.011568669 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.09731 0.75594 0.65863
y -10.80448 10.07850 -0.72598
z -1.00262 -0.27580 -1.27843
μ [Debye] 4.09476

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -633.51077561 Eh
Final Single Point Energy -633.52234428
CPCM Dielectric -0.02371577 Eh
Nuclear Repulsion 907.19989167 Eh
Dispersion correction -0.011568669 Eh

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