GENERAL INFO

Title: Quinalphos_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/393287
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C12H15N2O3PS
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
S1 P2 1.914903
P2 O4 1.584630
P2 O5 1.587155
P2 O3 1.642651
O3 C10 1.346460
O4 C11 1.441474
O5 C12 1.441699
N6 C8 1.357175
N6 C10 1.287176
N7 C15 1.294460
N7 C9 1.357907
C8 C13 1.406646
C8 C9 1.412875
C9 C14 1.407512
C10 C15 1.423717
C11 H21 1.091056
C11 C18 1.507071
C11 H20 1.088976
C12 C19 1.508832
C12 H22 1.088713
C12 H23 1.091842
C13 C16 1.370587
C13 H24 1.082487
C14 H25 1.082549
C14 C17 1.369777
C15 H26 1.084557
C16 H27 1.082195
C16 C17 1.408332
C17 H34 1.081926
C18 H29 1.090767
C18 H30 1.090600
C18 H28 1.090246
C19 H31 1.090795
C19 H32 1.090364
C19 H33 1.090078

Solvation input

CPCM Dielectric -0.01961006Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1541.24969297 Eh
Nuclear Repulsion 1778.03357485 Eh
Electronic Energy -3319.28326782 Eh
One Electron Energy -5649.79913904 Eh
Two Electron Energy 2330.51587122 Eh
Potential Energy -3077.62770478 Eh
Kinetic Energy 1536.37801180 Eh
Virial Ratio 2.00317089
Dispersion correction -0.015263610 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.85715 -7.76332 0.09384
y 4.39460 -4.05015 0.34445
z -1.24986 0.73553 -0.51434
μ [Debye] 1.59140

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1541.24969297 Eh
Final Single Point Energy -1541.26495658
CPCM Dielectric -0.01961006 Eh
Nuclear Repulsion 1778.03357485 Eh
Dispersion correction -0.015263610 Eh

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