GENERAL INFO

Title: propamocarb_CONF252_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397989
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 1.338420
O1 C10 1.429513
O2 C12 1.217413
N3 C6 1.452181
N3 C9 1.445110
N3 C8 1.445359
N4 C7 1.446862
N4 C12 1.341467
N4 H20 1.007774
C5 C7 1.523462
C5 C6 1.521812
C5 H15 1.093466
C5 H14 1.093378
C6 H16 1.094258
C6 H17 1.104283
C7 H19 1.092155
C7 H18 1.089447
C8 H22 1.102605
C8 H21 1.091436
C8 H23 1.090989
C9 H25 1.091612
C9 H24 1.091668
C9 H26 1.102114
C10 H28 1.091264
C10 H27 1.092785
C10 C11 1.515639
C11 H30 1.093291
C11 H29 1.092120
C11 C13 1.521400
C13 H33 1.090146
C13 H31 1.091720
C13 H32 1.091718

Solvation input

CPCM Dielectric -0.02057373Eh

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 -615.06259248 Eh
Nuclear Repulsion 831.50535728 Eh
Electronic Energy -1446.56794976 Eh
One Electron Energy -2484.95290866 Eh
Two Electron Energy 1038.38495890 Eh
Potential Energy -1227.26294804 Eh
Kinetic Energy 612.20035556 Eh
Virial Ratio 2.00467533
Dispersion correction -0.011451522 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.28857 -5.97303 0.31554
y -5.32783 4.39370 -0.93413
z -3.23823 4.20184 0.96360
μ [Debye] 3.50426

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -615.06259248 Eh
Final Single Point Energy -615.074044
CPCM Dielectric -0.02057373 Eh
Nuclear Repulsion 831.50535728 Eh
Dispersion correction -0.011451522 Eh

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