GENERAL INFO

Title: Dicrotophos_CONF10_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385132
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C8H16NO5P
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
P1 O4 1.586600
P1 O3 1.585931
P1 O2 1.607685
P1 O5 1.476141
O2 C8 1.386351
O3 C14 1.432726
O4 C15 1.433539
O6 C10 1.228882
N7 C12 1.446107
N7 C13 1.447501
N7 C10 1.347377
C8 C9 1.331654
C8 C11 1.485438
C9 C10 1.483848
C9 H16 1.083625
C11 H18 1.084525
C11 H19 1.092344
C11 H17 1.091280
C12 H22 1.090599
C12 H20 1.085392
C12 H21 1.092446
C13 H23 1.090489
C13 H24 1.086963
C13 H25 1.092701
C14 H26 1.086628
C14 H27 1.089358
C14 H28 1.089875
C15 H30 1.089722
C15 H31 1.090198
C15 H29 1.086636

Solvation input

CPCM Dielectric -0.03219688Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -1086.93331351 Eh
Nuclear Repulsion 1245.27226740 Eh
Electronic Energy -2332.20558091 Eh
One Electron Energy -3965.97443246 Eh
Two Electron Energy 1633.76885155 Eh
Potential Energy -2169.82334514 Eh
Kinetic Energy 1082.89003164 Eh
Virial Ratio 2.00373379
Dispersion correction -0.012456601 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.93476 -9.03703 -1.10226
y 4.75423 -3.37075 1.38349
z -3.95570 3.58071 -0.37499
μ [Debye] 4.59611

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1086.93331351 Eh
Final Single Point Energy -1086.94577011
CPCM Dielectric -0.03219688 Eh
Nuclear Repulsion 1245.2722674 Eh
Dispersion correction -0.012456601 Eh

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