GENERAL INFO

Title: Se_31_P_1_31_O_P_1_31_O_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488057
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H6F2N2OSe
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
F1 N2 1.367111
N2 F3 1.383961
N2 Se4 2.014220
Se4 N5 1.807049
Se4 O11 1.597088
N5 C6 1.400891
N5 C10 1.399822
C6 H12 1.080354
C6 C7 1.327908
C7 C8 1.498554
C7 H13 1.081543
C8 H15 1.096459
C8 C9 1.497865
C8 H14 1.096540
C9 C10 1.327852
C9 H16 1.081524
C10 H17 1.082609

Total SCF energy

Value Units
Total Energy -2977.58595551 Eh
Nuclear Repulsion 1029.96563460 Eh
Electronic Energy -4007.55159010 Eh
One Electron Energy -6183.70941318 Eh
Two Electron Energy 2176.15782308 Eh
Potential Energy -5949.72328723 Eh
Kinetic Energy 2972.13733172 Eh
Virial Ratio 2.00183323

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -26.87487 25.86288 -1.01199
y -4.68752 4.25632 -0.43120
z -8.19226 8.90937 0.71711
μ [Debye] 3.33771

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2977.58595551 Eh
Dispersion correction -0.01052429 Eh
Final Single Point Energy -2977.55620962 Eh
Nuclear Repulsion 1029.9656346 Eh

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