GENERAL INFO

Title: C_17_P_1_17_O_P_1_17_O_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486882
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C9H20N2O
Calculation type: Single point
Method: DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
N1 C6 1.372677
N1 C2 1.464904
N1 H13 1.006775
C2 C5 1.528993
C2 C4 1.530786
C2 C3 1.528687
C3 H16 1.086857
C3 H14 1.090859
C3 H15 1.091280
C4 H17 1.087786
C4 H18 1.091490
C4 H19 1.091732
C5 H20 1.091440
C5 H21 1.089541
C5 H22 1.093438
C6 N7 1.372250
C6 O12 1.216252
N7 C8 1.464814
N7 H23 1.006930
C8 C10 1.529029
C8 C9 1.528174
C8 C11 1.531034
C9 H26 1.091336
C9 H24 1.086905
C9 H25 1.090858
C10 H28 1.089553
C10 H29 1.093352
C10 H27 1.091577
C11 H30 1.087514
C11 H32 1.091502
C11 H31 1.091731

Total SCF energy

Value Units
Total Energy -538.20332087 Eh
Nuclear Repulsion 787.01214190 Eh
Electronic Energy -1325.21546277 Eh
One Electron Energy -2292.15791820 Eh
Two Electron Energy 966.94245543 Eh
Potential Energy -1074.96340785 Eh
Kinetic Energy 536.76008698 Eh
Virial Ratio 2.00268879
MP2 Energy -539.36605137 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.06040 -0.01705 0.04335
y 1.84697 -0.57182 1.27515
z 0.67069 -0.23252 0.43817
μ [Debye] 3.42895

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -538.20332087 Eh
Dispersion correction -0.01857786 Eh
Final Single Point Energy -539.38462923 Eh
Nuclear Repulsion 787.0121419 Eh
MP2 Energy -539.36605137 Eh

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