GENERAL INFO

Title: Isoprocarb_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382881
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 1.381830
O1 C13 1.356449
O2 C13 1.211975
N3 C13 1.335261
N3 C14 1.441149
N3 H26 1.008809
C4 C7 1.528355
C4 C5 1.513185
C4 C6 1.527772
C4 H15 1.092096
C5 C9 1.395498
C5 C8 1.392126
C6 H16 1.091484
C6 H17 1.091499
C6 H18 1.090996
C7 H20 1.090384
C7 H21 1.091589
C7 H19 1.091833
C8 C10 1.386638
C9 C11 1.385435
C9 H22 1.083379
C10 C12 1.384754
C10 H23 1.082960
C11 H24 1.082298
C11 C12 1.388153
C12 H25 1.082070
C14 H28 1.086317
C14 H27 1.089288
C14 H29 1.090923

Solvation input

CPCM Dielectric -0.02302675Eh

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 -633.51048033 Eh
Nuclear Repulsion 911.11918767 Eh
Electronic Energy -1544.62966801 Eh
One Electron Energy -2668.75766567 Eh
Two Electron Energy 1124.12799766 Eh
Potential Energy -1264.20219126 Eh
Kinetic Energy 630.69171093 Eh
Virial Ratio 2.00446933
Dispersion correction -0.011803414 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.50726 0.24126 0.74851
y -10.86115 10.45124 -0.40991
z 0.12474 -1.42246 -1.29772
μ [Debye] 3.94788

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -633.51048033 Eh
Final Single Point Energy -633.52228375
CPCM Dielectric -0.02302675 Eh
Nuclear Repulsion 911.11918767 Eh
Dispersion correction -0.011803414 Eh

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