GENERAL INFO

Title: Se_34_P_1_34_O_P_1_34_O_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488094
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H8O2Se
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
O1 Se2 1.625527
Se2 C11 1.921046
Se2 C3 1.921912
C3 C8 1.386691
C3 C4 1.386321
C4 C5 1.387776
C4 O9 1.364466
C5 C6 1.384599
C5 H16 1.082015
C6 C7 1.389136
C6 H17 1.081714
C7 H18 1.081179
C7 C8 1.384426
C8 H19 1.083201
O9 C10 1.364499
C10 C11 1.386172
C10 C15 1.387607
C11 C12 1.386783
C12 C13 1.384437
C12 H20 1.083174
C13 H21 1.081195
C13 C14 1.389115
C14 C15 1.384720
C14 H22 1.081676
C15 H23 1.081999

Total SCF energy

Value Units
Total Energy -3011.61651799 Eh
Nuclear Repulsion 1346.28883710 Eh
Electronic Energy -4357.90535509 Eh
One Electron Energy -6850.58055358 Eh
Two Electron Energy 2492.67519849 Eh
Potential Energy -6020.11056196 Eh
Kinetic Energy 3008.49404397 Eh
Virial Ratio 2.00103789
MP2 Energy -3013.1160186 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.15803 -0.24618 -0.08816
y -2.98944 1.95209 -1.03735
z 23.20673 -22.07489 1.13184
μ [Debye] 3.90885

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3011.61651799 Eh
Dispersion correction -0.02463561 Eh
Final Single Point Energy -3013.14065422 Eh
Nuclear Repulsion 1346.2888371 Eh
MP2 Energy -3013.1160186 Eh

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