GENERAL INFO

Title: propamocarb_CONF12_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/465009
Program: Orca 5.0.2 - RELEASE
Author: Alcamí, Manuel
Formula: C9H21N2O2
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 C12 1.348321
O1 C10 1.421784
O2 C12 1.219589
N3 H34 1.014166
N3 C8 1.449826
N3 C6 1.458083
N4 C7 1.448141
N4 H20 1.020960
N4 C12 1.331046
C5 C6 1.523306
C5 H14 1.094760
C5 C7 1.521819
C5 H15 1.092096
C6 H17 1.094898
C6 H16 1.099734
C7 H18 1.090289
C7 H19 1.095843
C8 H21 1.097873
C8 H22 1.091478
C8 H23 1.089995
C9 H32 1.195312
C9 H25 1.090213
C9 H26 1.079915
C9 H24 1.079760
C10 H27 1.089913
C10 H28 1.090120
C10 C11 1.514758
C11 C13 1.506452
C11 H29 1.090532
C11 H30 1.097384
C13 H32 1.271665
C13 H33 1.083372
C13 H31 1.082376

Solvation input

CPCM Dielectric -0.10195844Eh

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 -615.41379951 Eh
Nuclear Repulsion 875.10545084 Eh
Electronic Energy -1490.51925035 Eh
One Electron Energy -2557.42407150 Eh
Two Electron Energy 1066.90482116 Eh
Potential Energy -1227.89550274 Eh
Kinetic Energy 612.48170323 Eh
Virial Ratio 2.00478724

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 2.32559 -5.94114 -3.61554
y 6.47067 -4.15250 2.31816
z 6.65425 -4.35020 2.30405
μ [Debye] 12.38842

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -615.41379951 Eh
Dispersion correction -0.01305964 Eh
Final Single Point Energy -615.42685915 Eh
CPCM Dielectric -0.10195844 Eh
Nuclear Repulsion 875.10545084 Eh

Report data Creative Commons License
This HTML file Creative Commons License