GENERAL INFO

Title: Phoxim_CONF54_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395815
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 1.911460
P2 O4 1.584675
P2 O3 1.585904
P2 O5 1.650035
O3 C8 1.445311
O4 C9 1.443748
O5 N6 1.361622
N6 C15 1.274593
N7 C19 1.148664
C8 C11 1.508265
C8 H21 1.088384
C8 H20 1.091755
C9 H23 1.088465
C9 C12 1.507996
C9 H22 1.091755
C10 C13 1.397175
C10 C14 1.393336
C10 C15 1.467501
C11 H24 1.090720
C11 H26 1.090578
C11 H25 1.090032
C12 H29 1.090608
C12 H27 1.090138
C12 H28 1.090833
C13 C16 1.382163
C13 H30 1.081805
C14 C17 1.387192
C14 H31 1.083014
C15 C19 1.440005
C16 H32 1.082040
C16 C18 1.390931
C17 H33 1.081896
C17 C18 1.385893
C18 H34 1.082270

Solvation input

CPCM Dielectric -0.02129323Eh

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 -1541.16218668 Eh
Nuclear Repulsion 1719.64367512 Eh
Electronic Energy -3260.80586180 Eh
One Electron Energy -5532.44285951 Eh
Two Electron Energy 2271.63699770 Eh
Potential Energy -3077.45562628 Eh
Kinetic Energy 1536.29343960 Eh
Virial Ratio 2.00316915
Dispersion correction -0.014784184 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.46994 7.66547 0.19553
y 3.71185 -2.56917 1.14268
z 0.20514 -0.16165 0.04349
μ [Debye] 2.94874

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1541.16218668 Eh
Final Single Point Energy -1541.17697087
CPCM Dielectric -0.02129323 Eh
Nuclear Repulsion 1719.64367512 Eh
Dispersion correction -0.014784184 Eh

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