GENERAL INFO

Title: hymexazole_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452245
Program: Orca 5.0.2 - RELEASE
Author: Alcamí, Manuel
Formula: C4H4NO2
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 -1

Bond distances

Atom1 Atom2 Distance
O1 N3 1.402412
O1 C4 1.335287
O2 C6 1.259102
N3 C6 1.334934
C4 C7 1.483172
C4 C5 1.345125
C5 H8 1.078808
C5 C6 1.457775
C7 H9 1.088313
C7 H10 1.091948
C7 H11 1.091951

Solvation input

CPCM Dielectric -0.11348996Eh

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 -360.15553013 Eh
Nuclear Repulsion 283.53853161 Eh
Electronic Energy -643.69406174 Eh
One Electron Energy -1062.80660992 Eh
Two Electron Energy 419.11254817 Eh
Potential Energy -718.91307071 Eh
Kinetic Energy 358.75754058 Eh
Virial Ratio 2.00389675

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x -8.19992 4.11493 -4.08499
y 3.32040 -2.22719 1.09321
z 0.00097 -0.00070 0.00027
μ [Debye] 10.74860

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -360.15553013 Eh
Dispersion correction -0.00221383 Eh
Final Single Point Energy -360.15774396 Eh
CPCM Dielectric -0.11348996 Eh
Nuclear Repulsion 283.53853161 Eh

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