GENERAL INFO

Title: Se_32_P_1_32_O_P_1_32_O_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488069
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C10H12N2OSe
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
O1 Se2 1.601835
Se2 N3 1.871077
Se2 N9 1.832498
N3 C4 1.397422
N3 C8 1.398434
C4 H15 1.082717
C4 C5 1.330207
C5 H16 1.082016
C5 C6 1.498296
C6 C7 1.498959
C6 H18 1.096946
C6 H17 1.097234
C7 C8 1.330576
C7 H19 1.081855
C8 H20 1.080878
N9 C10 1.396274
N9 C14 1.397909
C10 C11 1.329247
C10 H21 1.083505
C11 C12 1.499760
C11 H22 1.081618
C12 H24 1.097316
C12 H23 1.096574
C12 C13 1.500116
C13 H25 1.081723
C13 C14 1.329241
C14 H26 1.080860

Total SCF energy

Value Units
Total Energy -2972.10848110 Eh
Nuclear Repulsion 1296.18478209 Eh
Electronic Energy -4268.29326319 Eh
One Electron Energy -6695.27415955 Eh
Two Electron Energy 2426.98089636 Eh
Potential Energy -5938.11786885 Eh
Kinetic Energy 2966.00938775 Eh
Virial Ratio 2.00205633

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.78315 0.78699 0.00384
y -12.74718 13.24861 0.50143
z 20.66084 -19.61498 1.04585
μ [Debye] 2.94811

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2972.1084811 Eh
Dispersion correction -0.01793624 Eh
Final Single Point Energy -2972.07737794 Eh
Nuclear Repulsion 1296.18478209 Eh

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