GENERAL INFO

Title: Se_22_P_1_22_O_P_1_22_O_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487937
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
C1 H14 1.090701
C1 H15 1.089679
C1 H13 1.090697
C1 C2 1.520292
C2 N3 1.456732
C2 H16 1.094878
C2 H17 1.090250
N3 C4 1.455084
N3 Se6 1.819866
C4 H19 1.093511
C4 H18 1.094017
C4 C5 1.523990
C5 H20 1.090698
C5 H22 1.089555
C5 H21 1.090573
Se6 O12 1.613049
Se6 N7 1.858846
N7 C8 1.456212
N7 C10 1.455614
C8 H24 1.093170
C8 H23 1.089258
C8 C9 1.525124
C9 H25 1.091510
C9 H27 1.090803
C9 H26 1.090412
C10 H28 1.098753
C10 H29 1.092076
C10 C11 1.521235
C11 H32 1.089950
C11 H30 1.090053
C11 H31 1.090150

Total SCF energy

Value Units
Total Energy -2900.96231527 Eh
Nuclear Repulsion 1245.81780500 Eh
Electronic Energy -4146.78012027 Eh
One Electron Energy -6500.44259439 Eh
Two Electron Energy 2353.66247412 Eh
Potential Energy -5796.20991154 Eh
Kinetic Energy 2895.24759626 Eh
Virial Ratio 2.00197383

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.34074 4.11031 -0.23043
y 12.21851 -12.59177 -0.37326
z 19.35270 -18.14689 1.20581
μ [Debye] 3.26144

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2900.96231527 Eh
Dispersion correction -0.02016495 Eh
Final Single Point Energy -2900.92135044 Eh
Nuclear Repulsion 1245.817805 Eh

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