GENERAL INFO

Title: S_15_P_1_15_F_1_P_1_15_F_1_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487344
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C3H10FN2S
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 1.087946
C1 H8 1.087600
C1 N2 1.472684
C1 H9 1.085893
N2 H11 1.014624
N2 S3 1.600561
S3 F4 1.622767
S3 N5 1.596231
N5 C7 1.462592
N5 C6 1.471287
C6 H14 1.089304
C6 H12 1.089178
C6 H13 1.087386
C7 H17 1.088237
C7 H15 1.090245
C7 H16 1.086719

Total SCF energy

Value Units
Total Energy -726.46757575 Eh
Nuclear Repulsion 443.48503664 Eh
Electronic Energy -1169.95261240 Eh
One Electron Energy -1865.70689039 Eh
Two Electron Energy 695.75427799 Eh
Potential Energy -1451.70815116 Eh
Kinetic Energy 725.24057540 Eh
Virial Ratio 2.00169185
MP2 Energy -727.19457004 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -1.84548 1.89198 0.04650
y 3.39608 -2.94686 0.44922
z -5.97564 5.18189 -0.79374
μ [Debye] 2.32125

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -726.46757575 Eh
Dispersion correction -0.00960994 Eh
Final Single Point Energy -727.20417997 Eh
Nuclear Repulsion 443.48503664 Eh
MP2 Energy -727.19457004 Eh

Report data Creative Commons License
This HTML file Creative Commons License