GENERAL INFO

Title: S_15_P_1_15_F_P_1_15_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487347
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C3H10F2N2S
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
C1 H11 1.093119
C1 H10 1.088645
C1 H9 1.084568
C1 N2 1.454070
N2 H12 1.008935
N2 S3 1.681367
S3 F5 1.733147
S3 F4 1.723415
S3 N6 1.686352
N6 C7 1.446231
N6 C8 1.450341
C7 H14 1.086715
C7 H13 1.093490
C7 H15 1.090714
C8 H17 1.090135
C8 H18 1.095925
C8 H16 1.087987

Total SCF energy

Value Units
Total Energy -826.36917489 Eh
Nuclear Repulsion 567.05301759 Eh
Electronic Energy -1393.42219248 Eh
One Electron Energy -2266.40655414 Eh
Two Electron Energy 872.98436166 Eh
Potential Energy -1651.40340303 Eh
Kinetic Energy 825.03422814 Eh
Virial Ratio 2.00161805
MP2 Energy -827.25397254 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.64712 -3.61447 0.03265
y -5.22529 4.73599 -0.48930
z 4.21135 -3.88203 0.32932
μ [Debye] 1.50145

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -826.36917489 Eh
Dispersion correction -0.01066032 Eh
Final Single Point Energy -827.26463286 Eh
Nuclear Repulsion 567.05301759 Eh
MP2 Energy -827.25397254 Eh

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