GENERAL INFO

Title: propamocarb_CONF96_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398007
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 1.422546
O1 C12 1.344223
O2 C12 1.207903
N3 C8 1.444448
N3 C9 1.444500
N3 C6 1.450662
N4 C7 1.440964
N4 C12 1.350437
N4 H20 1.006072
C5 C7 1.527107
C5 H14 1.093576
C5 C6 1.524816
C5 H15 1.092105
C6 H16 1.104010
C6 H17 1.093050
C7 H18 1.089883
C7 H19 1.089441
C8 H23 1.101929
C8 H21 1.090718
C8 H22 1.090168
C9 H26 1.101821
C9 H24 1.090941
C9 H25 1.091044
C10 H27 1.091468
C10 C11 1.518578
C10 H28 1.092634
C11 H29 1.092859
C11 C13 1.522575
C11 H30 1.091276
C13 H33 1.089127
C13 H32 1.091179
C13 H31 1.090724

Total SCF energy

Value Units
Total Energy -615.04654378 Eh
Nuclear Repulsion 859.93435548 Eh
Electronic Energy -1474.98089926 Eh
One Electron Energy -2541.45648531 Eh
Two Electron Energy 1066.47558605 Eh
Potential Energy -1227.29193058 Eh
Kinetic Energy 612.24538679 Eh
Virial Ratio 2.00457522
Dispersion correction -0.012450169 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.50245 -3.82733 0.67513
y -3.29770 2.53211 -0.76558
z -1.24348 1.27155 0.02807
μ [Debye] 2.59550

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -615.04654378 Eh
Final Single Point Energy -615.05899395
Nuclear Repulsion 859.93435548 Eh
Dispersion correction -0.012450169 Eh

Report data Creative Commons License
This HTML file Creative Commons License