GENERAL INFO

Title: C_22_P_1_22_O_P_1_22_O_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486953
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
C1 H14 1.090846
C1 H15 1.088011
C1 C2 1.522843
C1 H13 1.091080
C2 N3 1.454458
C2 H17 1.088621
C2 H16 1.093779
N3 C6 1.383778
N3 C4 1.457365
C4 C5 1.523026
C4 H18 1.091275
C4 H19 1.091188
C5 H21 1.089229
C5 H22 1.089639
C5 H20 1.090958
C6 N7 1.377480
C6 O12 1.217259
N7 C8 1.455819
N7 C10 1.453394
C8 H23 1.088850
C8 C9 1.523347
C8 H24 1.092371
C9 H26 1.087554
C9 H27 1.091095
C9 H25 1.090525
C10 C11 1.522291
C10 H29 1.088408
C10 H28 1.095799
C11 H32 1.090024
C11 H31 1.089760
C11 H30 1.090380

Total SCF energy

Value Units
Total Energy -538.62706127 Eh
Nuclear Repulsion 810.13899077 Eh
Electronic Energy -1348.76605204 Eh
One Electron Energy -2338.25092584 Eh
Two Electron Energy 989.48487380 Eh
Potential Energy -1073.02651364 Eh
Kinetic Energy 534.39945237 Eh
Virial Ratio 2.00791095

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.33716 -0.30740 0.02975
y -6.11147 5.16010 -0.95136
z -1.71334 0.92568 -0.78767
μ [Debye] 3.14033

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -538.62706127 Eh
Dispersion correction -0.01963282 Eh
Final Single Point Energy -538.58678431 Eh
Nuclear Repulsion 810.13899077 Eh

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