GENERAL INFO

Title: Se_23_P_1_23_O_P_1_23_O_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487950
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C6H8N2OSe
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 H12 1.015912
N1 H11 1.014750
N1 Se2 1.832231
Se2 N3 1.852795
Se2 O10 1.607520
N3 C4 1.400760
N3 H13 1.014678
C4 C5 1.394452
C4 C9 1.394968
C5 H14 1.083921
C5 C6 1.384593
C6 C7 1.386963
C6 H15 1.082043
C7 C8 1.387083
C7 H16 1.081343
C8 C9 1.385798
C8 H17 1.082232
C9 H18 1.082483

Total SCF energy

Value Units
Total Energy -2817.80314500 Eh
Nuclear Repulsion 814.98566215 Eh
Electronic Energy -3632.78880715 Eh
One Electron Energy -5529.59442721 Eh
Two Electron Energy 1896.80562007 Eh
Potential Energy -5632.85422336 Eh
Kinetic Energy 2815.05107836 Eh
Virial Ratio 2.00097763
MP2 Energy -2818.92465372 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -23.12455 22.59179 -0.53276
y 7.57765 -6.70297 0.87468
z 8.97537 -8.99736 -0.02199
μ [Debye] 2.60381

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2817.803145 Eh
Dispersion correction -0.01489972 Eh
Final Single Point Energy -2818.93955345 Eh
Nuclear Repulsion 814.98566215 Eh
MP2 Energy -2818.92465372 Eh

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