GENERAL INFO

Title: Isoprocarb_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382871
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 1.386858
O1 C13 1.356421
O2 C13 1.216331
N3 C13 1.331939
N3 C14 1.444648
N3 H26 1.007932
C4 H15 1.091437
C4 C5 1.512582
C4 C6 1.527687
C4 C7 1.527722
C5 C9 1.396094
C5 C8 1.391217
C6 H16 1.091289
C6 H18 1.090641
C6 H17 1.090993
C7 H21 1.091369
C7 H19 1.090529
C7 H20 1.091105
C8 C10 1.386618
C9 C11 1.385633
C9 H22 1.083497
C10 C12 1.384593
C10 H23 1.082804
C11 C12 1.388820
C11 H24 1.082008
C12 H25 1.081751
C14 H27 1.085913
C14 H29 1.090588
C14 H28 1.088808

Solvation input

CPCM Dielectric -0.02939878Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -633.50640170 Eh
Nuclear Repulsion 910.71025195 Eh
Electronic Energy -1544.21665365 Eh
One Electron Energy -2668.11934905 Eh
Two Electron Energy 1123.90269540 Eh
Potential Energy -1264.18732559 Eh
Kinetic Energy 630.68092389 Eh
Virial Ratio 2.00448004
Dispersion correction -0.011795408 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.08442 0.81280 0.89722
y -10.44961 10.00776 -0.44185
z -1.31270 2.59932 1.28662
μ [Debye] 4.14214

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -633.5064017 Eh
Final Single Point Energy -633.5181971
CPCM Dielectric -0.02939878 Eh
Nuclear Repulsion 910.71025195 Eh
Dispersion correction -0.011795408 Eh

Report data Creative Commons License
This HTML file Creative Commons License