GENERAL INFO

Title: Isoprocarb_CONF10_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382874
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 1.385833
O1 C13 1.355626
O2 C13 1.215311
N3 C14 1.444636
N3 H26 1.007645
N3 C13 1.332906
C4 H15 1.093219
C4 C5 1.513661
C4 C7 1.529914
C4 C6 1.524410
C5 C9 1.394316
C5 C8 1.393601
C6 H17 1.091083
C6 H16 1.090704
C6 H18 1.090527
C7 H21 1.091759
C7 H19 1.090226
C7 H20 1.091325
C8 C10 1.384343
C9 C11 1.387880
C9 H22 1.082058
C10 C12 1.386111
C10 H23 1.082898
C11 C12 1.386855
C11 H24 1.082045
C12 H25 1.081780
C14 H29 1.088628
C14 H27 1.090523
C14 H28 1.085603

Solvation input

CPCM Dielectric -0.02948320Eh

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 -633.50621030 Eh
Nuclear Repulsion 908.83855755 Eh
Electronic Energy -1542.34476785 Eh
One Electron Energy -2664.25621886 Eh
Two Electron Energy 1121.91145102 Eh
Potential Energy -1264.19061142 Eh
Kinetic Energy 630.68440112 Eh
Virial Ratio 2.00447420
Dispersion correction -0.011650159 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.07254 0.71785 0.79039
y -10.68426 9.88377 -0.80049
z -0.71235 1.96802 1.25567
μ [Debye] 4.28519

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -633.5062103 Eh
Final Single Point Energy -633.51786046
CPCM Dielectric -0.0294832 Eh
Nuclear Repulsion 908.83855755 Eh
Dispersion correction -0.011650159 Eh

Report data Creative Commons License
This HTML file Creative Commons License