GENERAL INFO

Title: C_17_P_1_17_O_P_1_17_O_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486881
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C9H20N2O
Calculation type: Geometry optimization
Method: DFT ( PBEh-3c )

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 1.372678
N1 C2 1.464903
N1 H13 1.006775
C2 C5 1.528993
C2 C4 1.530786
C2 C3 1.528687
C3 H16 1.086858
C3 H14 1.090859
C3 H15 1.091280
C4 H17 1.087787
C4 H18 1.091490
C4 H19 1.091732
C5 H20 1.091440
C5 H21 1.089542
C5 H22 1.093438
C6 N7 1.372249
C6 O12 1.216253
N7 C8 1.464814
N7 H23 1.006930
C8 C10 1.529028
C8 C9 1.528174
C8 C11 1.531035
C9 H26 1.091337
C9 H24 1.086904
C9 H25 1.090858
C10 H28 1.089552
C10 H29 1.093352
C10 H27 1.091577
C11 H30 1.087514
C11 H32 1.091501
C11 H31 1.091731

Total SCF energy

Value Units
Total Energy -538.65272900 Eh
Nuclear Repulsion 786.90729905 Eh
Electronic Energy -1325.56002804 Eh
One Electron Energy -2292.27266036 Eh
Two Electron Energy 966.71263232 Eh
Potential Energy -1073.04218759 Eh
Kinetic Energy 534.38945860 Eh
Virial Ratio 2.00797783

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.06040 -0.01516 0.04524
y 1.84697 -0.53147 1.31550
z 0.67069 -0.21874 0.45195
μ [Debye] 3.53743

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -538.652729 Eh
Dispersion correction -0.01877388 Eh
Final Single Point Energy -538.6171011 Eh
Nuclear Repulsion 786.90729905 Eh

Report data Creative Commons License
This HTML file Creative Commons License