GENERAL INFO

Title: Se_17_P_1_17_O_P_1_17_O_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487865
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H20N2OSe
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
N1 H13 1.017553
N1 C2 1.468064
N1 Se6 1.831672
C2 C5 1.528454
C2 C4 1.529291
C2 C3 1.531793
C3 H15 1.091493
C3 H14 1.092054
C3 H16 1.089351
C4 H18 1.090983
C4 H17 1.092104
C4 H19 1.090102
C5 H20 1.090221
C5 H22 1.091047
C5 H21 1.092368
Se6 O12 1.616449
Se6 N7 1.847349
N7 C8 1.469342
N7 H23 1.017801
C8 C9 1.526776
C8 C10 1.529146
C8 C11 1.532066
C9 H26 1.089165
C9 H24 1.091878
C9 H25 1.090669
C10 H29 1.089678
C10 H27 1.090911
C10 H28 1.092337
C11 H31 1.091836
C11 H32 1.091123
C11 H30 1.091905

Total SCF energy

Value Units
Total Energy -2900.98221611 Eh
Nuclear Repulsion 1224.77020128 Eh
Electronic Energy -4125.75241739 Eh
One Electron Energy -6458.48807710 Eh
Two Electron Energy 2332.73565971 Eh
Potential Energy -5796.24763884 Eh
Kinetic Energy 2895.26542273 Eh
Virial Ratio 2.00197453

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.98004 1.46596 -0.51407
y 20.67428 -19.59428 1.08000
z 5.73403 -5.85122 -0.11719
μ [Debye] 3.05481

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2900.98221611 Eh
Dispersion correction -0.0200507 Eh
Final Single Point Energy -2900.94481171 Eh
Nuclear Repulsion 1224.77020128 Eh

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