GENERAL INFO

Title: propamocarb_CONF207_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397899
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 1.433425
O1 C12 1.338859
O2 C12 1.220019
N3 C8 1.449622
N3 C9 1.449689
N3 C6 1.455948
N4 H20 1.009063
N4 C12 1.342592
N4 C7 1.448129
C5 C7 1.523998
C5 H14 1.093724
C5 H15 1.092530
C5 C6 1.520536
C6 H16 1.104193
C6 H17 1.092822
C7 H19 1.088966
C7 H18 1.090261
C8 H22 1.089236
C8 H21 1.090389
C8 H23 1.100793
C9 H24 1.090603
C9 H25 1.100714
C9 H26 1.091176
C10 H28 1.090163
C10 H27 1.090779
C10 C11 1.515077
C11 H29 1.093070
C11 C13 1.520962
C11 H30 1.093143
C13 H32 1.091209
C13 H31 1.090715
C13 H33 1.090371

Solvation input

CPCM Dielectric -0.02707098Eh

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 -615.05985880 Eh
Nuclear Repulsion 875.24632220 Eh
Electronic Energy -1490.30618100 Eh
One Electron Energy -2572.51226985 Eh
Two Electron Energy 1082.20608885 Eh
Potential Energy -1227.26071570 Eh
Kinetic Energy 612.20085690 Eh
Virial Ratio 2.00467004
Dispersion correction -0.013329272 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.51197 -7.33697 0.17500
y -10.54776 10.45543 -0.09233
z -2.17468 3.25162 1.07694
μ [Debye] 2.78318

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -615.0598588 Eh
Final Single Point Energy -615.07318807
CPCM Dielectric -0.02707098 Eh
Nuclear Repulsion 875.2463222 Eh
Dispersion correction -0.013329272 Eh

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