GENERAL INFO

Title: Se_15_P_1_15_F_1_P_1_15_F_1_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487836
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C3H10FN2Se
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 1

Bond distances

Atom1 Atom2 Distance
C1 H10 1.088374
C1 H9 1.088468
C1 N2 1.472060
C1 H8 1.086844
N2 H11 1.015694
N2 Se3 1.740515
Se3 F4 1.737741
Se3 N5 1.741891
N5 C6 1.461258
N5 C7 1.469461
C6 H12 1.088181
C6 H13 1.091327
C6 H14 1.088045
C7 H16 1.090362
C7 H17 1.090996
C7 H15 1.087935

Total SCF energy

Value Units
Total Energy -2729.35534618 Eh
Nuclear Repulsion 643.92311080 Eh
Electronic Energy -3373.27845697 Eh
One Electron Energy -5055.59518598 Eh
Two Electron Energy 1682.31672900 Eh
Potential Energy -5456.21736299 Eh
Kinetic Energy 2726.86201681 Eh
Virial Ratio 2.00091436
MP2 Energy -2730.25760755 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -5.38207 5.38674 0.00466
y 10.70491 -10.02924 0.67567
z -5.96723 5.14523 -0.82199
μ [Debye] 2.70463

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2729.35534618 Eh
Dispersion correction -0.01079278 Eh
Final Single Point Energy -2730.26840033 Eh
Nuclear Repulsion 643.9231108 Eh
MP2 Energy -2730.25760755 Eh

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