GENERAL INFO

Title: propamocarb_CONF33_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397978
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 1.338826
O1 C10 1.429713
O2 C12 1.216945
N3 C8 1.449192
N3 C9 1.448074
N3 C6 1.456872
N4 C12 1.345221
N4 H20 1.012675
N4 C7 1.446977
C5 C6 1.523533
C5 H14 1.093276
C5 H15 1.093530
C5 C7 1.525059
C6 H17 1.103652
C6 H16 1.094184
C7 H18 1.092805
C7 H19 1.088760
C8 H22 1.090047
C8 H23 1.091037
C8 H21 1.101145
C9 H25 1.100874
C9 H24 1.091141
C9 H26 1.091219
C10 H28 1.093727
C10 H27 1.093054
C10 C11 1.512650
C11 H30 1.093580
C11 H29 1.092940
C11 C13 1.521244
C13 H31 1.090488
C13 H32 1.090410
C13 H33 1.091943

Solvation input

CPCM Dielectric -0.01867441Eh

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 -615.06320604 Eh
Nuclear Repulsion 875.22627458 Eh
Electronic Energy -1490.28948062 Eh
One Electron Energy -2572.23823787 Eh
Two Electron Energy 1081.94875725 Eh
Potential Energy -1227.27004458 Eh
Kinetic Energy 612.20683854 Eh
Virial Ratio 2.00466569
Dispersion correction -0.012874598 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.46422 -3.47007 0.99415
y -9.98614 8.57813 -1.40802
z -0.42014 0.48215 0.06201
μ [Debye] 4.38391

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -615.06320604 Eh
Final Single Point Energy -615.07608064
CPCM Dielectric -0.01867441 Eh
Nuclear Repulsion 875.22627458 Eh
Dispersion correction -0.012874598 Eh

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