GENERAL INFO

Title: Se_37_R_1_37_R_1_37_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488133
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H12P2Se
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 2

Bond distances

Atom1 Atom2 Distance
C1 P2 1.821717
C1 H10 1.089125
C1 H8 1.098820
C1 H9 1.088645
P2 C7 1.821129
Se3 P4 2.057738
P4 C5 1.781065
P4 C6 1.781056
C5 H11 1.089544
C5 H12 1.096699
C5 H13 1.096575
C6 H14 1.096799
C6 H15 1.096682
C6 H16 1.089342
C7 H18 1.088653
C7 H17 1.098570
C7 H19 1.089199

Total SCF energy

Value Units
Total Energy -3241.45279333 Eh
Nuclear Repulsion 764.74002151 Eh
Electronic Energy -4006.19281484 Eh
One Electron Energy -5989.58419197 Eh
Two Electron Energy 1983.39137713 Eh
Potential Energy -6480.24761820 Eh
Kinetic Energy 3238.79482487 Eh
Virial Ratio 2.00082067
MP2 Energy -3242.24472313 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 3.15189 -4.80810 -1.65622
y 5.68972 -4.92661 0.76312
z -12.29656 10.97203 -1.32453
μ [Debye] 5.72880

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3241.45279333 Eh
Dispersion correction -0.0187311 Eh
Final Single Point Energy -3242.26345423 Eh
Nuclear Repulsion 764.74002151 Eh
MP2 Energy -3242.24472313 Eh

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