GENERAL INFO

Title: Phosalone_CONF137_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381483
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C12H15ClNO4PS2
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Cl1 C17 1.726518
S2 C11 1.835369
S2 P4 2.088842
S3 P4 1.910018
P4 O6 1.609119
P4 O7 1.592452
O5 C12 1.356397
O5 C13 1.365486
O6 C18 1.433932
O7 C19 1.439019
O8 C13 1.190592
N9 C11 1.425191
N9 C10 1.381719
N9 C13 1.380445
C10 C14 1.378259
C10 C12 1.386649
C11 H22 1.091480
C11 H23 1.086772
C12 C15 1.371625
C14 C16 1.393063
C14 H24 1.080548
C15 H25 1.080522
C15 C17 1.393976
C16 C17 1.387613
C16 H26 1.080547
C18 H28 1.092776
C18 C20 1.508822
C18 H27 1.093180
C19 C21 1.507529
C19 H29 1.090839
C19 H30 1.093366
C20 H33 1.089281
C20 H31 1.089202
C20 H32 1.089741
C21 H34 1.089416
C21 H35 1.088908
C21 H36 1.089892

Total SCF energy

Value Units
Total Energy -2420.14227721 Eh
Nuclear Repulsion 2500.60536591 Eh
Electronic Energy -4920.74764312 Eh
One Electron Energy -8306.51751591 Eh
Two Electron Energy 3385.76987279 Eh
Potential Energy -4834.16145228 Eh
Kinetic Energy 2414.01917508 Eh
Virial Ratio 2.00253648
Dispersion correction -0.023467770 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.29255 19.11425 0.82170
y 1.49633 -1.22443 0.27190
z -5.60860 5.41601 -0.19259
μ [Debye] 2.25378

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2420.14227721 Eh
Final Single Point Energy -2420.16574498
Nuclear Repulsion 2500.60536591 Eh
Dispersion correction -0.023467770 Eh

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