GENERAL INFO

Title: Se_34_P_1_34_O_P_1_34_O_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488093
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H8O2Se
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
O1 Se2 1.625526
Se2 C11 1.921047
Se2 C3 1.921912
C3 C8 1.386691
C3 C4 1.386321
C4 C5 1.387776
C4 O9 1.364464
C5 C6 1.384599
C5 H16 1.082015
C6 C7 1.389137
C6 H17 1.081714
C7 H18 1.081180
C7 C8 1.384425
C8 H19 1.083201
O9 C10 1.364499
C10 C11 1.386173
C10 C15 1.387607
C11 C12 1.386782
C12 C13 1.384437
C12 H20 1.083174
C13 H21 1.081196
C13 C14 1.389115
C14 C15 1.384721
C14 H22 1.081677
C15 H23 1.081999

Total SCF energy

Value Units
Total Energy -3011.61242360 Eh
Nuclear Repulsion 1346.29924528 Eh
Electronic Energy -4357.91166888 Eh
One Electron Energy -6850.16233751 Eh
Two Electron Energy 2492.25066863 Eh
Potential Energy -6017.06113870 Eh
Kinetic Energy 3005.44871510 Eh
Virial Ratio 2.00205084

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.15803 -0.23139 -0.07336
y -2.98944 2.11647 -0.87297
z 23.20673 -22.19572 1.01100
μ [Debye] 3.40030

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3011.6124236 Eh
Dispersion correction -0.01745181 Eh
Final Single Point Energy -3011.59259772 Eh
Nuclear Repulsion 1346.29924528 Eh

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