GENERAL INFO

Title: S_32_P_1_32_F_P_1_32_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487575
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C10H12F2N2S
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
F1 S2 1.715591
S2 N3 1.698737
S2 F9 1.715479
S2 N10 1.698754
N3 C4 1.406041
N3 C8 1.403474
C4 C5 1.327429
C4 H16 1.078406
C5 H17 1.081603
C5 C6 1.496542
C6 H18 1.097004
C6 H19 1.096239
C6 C7 1.496372
C7 C8 1.327192
C7 H20 1.081725
C8 H21 1.078818
N10 C15 1.405598
N10 C11 1.403338
C11 C12 1.327273
C11 H22 1.078703
C12 H23 1.081679
C12 C13 1.496751
C13 C14 1.496441
C13 H24 1.096415
C13 H25 1.096884
C14 C15 1.327376
C14 H26 1.081654
C15 H27 1.078448

Total SCF energy

Value Units
Total Energy -1093.47548472 Eh
Nuclear Repulsion 1200.60112443 Eh
Electronic Energy -2294.07660915 Eh
One Electron Energy -3887.08153770 Eh
Two Electron Energy 1593.00492855 Eh
Potential Energy -2184.92391328 Eh
Kinetic Energy 1091.44842856 Eh
Virial Ratio 2.00185722
MP2 Energy -1094.91158827 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.21856 -0.19880 0.01976
y 9.68217 -9.09118 0.59099
z -3.97785 3.73545 -0.24240
μ [Debye] 1.62440

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1093.47548472 Eh
Dispersion correction -0.02267145 Eh
Final Single Point Energy -1094.93425972 Eh
Nuclear Repulsion 1200.60112443 Eh
MP2 Energy -1094.91158827 Eh

Report data Creative Commons License
This HTML file Creative Commons License