GENERAL INFO

Title: propamocarb_CONF90_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397914
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H20N2O2
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 C12 1.336364
O1 C10 1.429242
O2 C12 1.215888
N3 C6 1.452237
N3 C8 1.443124
N3 C9 1.444138
N4 H20 1.009409
N4 C12 1.348802
N4 C7 1.446810
C5 C6 1.524269
C5 H14 1.093699
C5 H15 1.093754
C5 C7 1.525125
C6 H16 1.093987
C6 H17 1.104833
C7 H19 1.091731
C7 H18 1.089671
C8 H21 1.091383
C8 H22 1.102441
C8 H23 1.090392
C9 H25 1.102561
C9 H24 1.091444
C9 H26 1.091752
C10 H28 1.093351
C10 C11 1.512058
C10 H27 1.093834
C11 H29 1.093566
C11 C13 1.521165
C11 H30 1.093046
C13 H31 1.090472
C13 H32 1.090565
C13 H33 1.091957

Solvation input

CPCM Dielectric -0.02142390Eh

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 -615.05997802 Eh
Nuclear Repulsion 908.04125084 Eh
Electronic Energy -1523.10122886 Eh
One Electron Energy -2638.40790734 Eh
Two Electron Energy 1115.30667848 Eh
Potential Energy -1227.26874908 Eh
Kinetic Energy 612.20877105 Eh
Virial Ratio 2.00465725
Dispersion correction -0.014730857 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.22477 -1.61077 0.61400
y -8.26815 7.48328 -0.78486
z -2.10255 0.89289 -1.20966
μ [Debye] 3.98365

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -615.05997802 Eh
Final Single Point Energy -615.07470888
CPCM Dielectric -0.0214239 Eh
Nuclear Repulsion 908.04125084 Eh
Dispersion correction -0.014730857 Eh

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