GENERAL INFO

Title: propamocarb_CONF602_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397846
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 C10 1.432884
O1 C12 1.336365
O2 C12 1.220383
N3 C8 1.449749
N3 C9 1.449999
N3 C6 1.455084
N4 C7 1.446008
N4 C12 1.341492
N4 H20 1.008566
C5 C6 1.520951
C5 H14 1.092838
C5 H15 1.093074
C5 C7 1.523849
C6 H17 1.104519
C6 H16 1.094308
C7 H19 1.090531
C7 H18 1.090295
C8 H23 1.100886
C8 H22 1.090802
C8 H21 1.090825
C9 H24 1.100881
C9 H25 1.089393
C9 H26 1.090526
C10 H27 1.092536
C10 C11 1.512076
C10 H28 1.093263
C11 C13 1.521182
C11 H30 1.093001
C11 H29 1.092480
C13 H31 1.091612
C13 H33 1.090134
C13 H32 1.090070

Solvation input

CPCM Dielectric -0.02738186Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -615.06106407 Eh
Nuclear Repulsion 822.34282057 Eh
Electronic Energy -1437.40388464 Eh
One Electron Energy -2466.53872167 Eh
Two Electron Energy 1029.13483703 Eh
Potential Energy -1227.26233055 Eh
Kinetic Energy 612.20126647 Eh
Virial Ratio 2.00467134
Dispersion correction -0.010857813 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.15115 -6.35436 -0.20321
y -2.36421 2.12501 -0.23920
z 1.15905 -0.06157 1.09748
μ [Debye] 2.90140

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -615.06106407 Eh
Final Single Point Energy -615.07192189
CPCM Dielectric -0.02738186 Eh
Nuclear Repulsion 822.34282057 Eh
Dispersion correction -0.010857813 Eh

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