GENERAL INFO

Title: Se_15_P_1_15_O_P_1_15_O_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487842
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C3H10N2OSe
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
C1 H10 1.092618
C1 H8 1.087762
C1 N2 1.456009
C1 H9 1.089815
N2 H11 1.014373
N2 Se3 1.831134
Se3 O7 1.610892
Se3 N4 1.855672
N4 C5 1.447707
N4 C6 1.447920
C5 H14 1.089730
C5 H12 1.091922
C5 H13 1.098686
C6 H15 1.098780
C6 H17 1.092355
C6 H16 1.087428

Total SCF energy

Value Units
Total Energy -2704.96413250 Eh
Nuclear Repulsion 630.38868553 Eh
Electronic Energy -3335.35281802 Eh
One Electron Energy -5010.77395811 Eh
Two Electron Energy 1675.42114009 Eh
Potential Energy -5407.48476433 Eh
Kinetic Energy 2702.52063183 Eh
Virial Ratio 2.00090416
MP2 Energy -2705.87304633 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.72557 6.76620 0.04063
y -4.73621 3.44790 -1.28831
z 15.43428 -15.14440 0.28988
μ [Debye] 3.35809

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2704.9641325 Eh
Dispersion correction -0.01147781 Eh
Final Single Point Energy -2705.88452414 Eh
Nuclear Repulsion 630.38868553 Eh
MP2 Energy -2705.87304633 Eh

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