GENERAL INFO

Title: Dicrotophos_CONF72_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385059
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 O2 1.607510
P1 O3 1.585312
P1 O4 1.585084
P1 O5 1.478334
O2 C8 1.392946
O3 C14 1.437154
O4 C15 1.436153
O6 C10 1.233595
N7 C12 1.448694
N7 C13 1.449957
N7 C10 1.344128
C8 C11 1.484419
C8 C9 1.332190
C9 C10 1.481109
C9 H16 1.083577
C11 H17 1.084748
C11 H18 1.092048
C11 H19 1.090571
C12 H20 1.088426
C12 H21 1.086655
C12 H22 1.092149
C13 H25 1.091510
C13 H23 1.089619
C13 H24 1.086140
C14 H27 1.089666
C14 H26 1.089074
C14 H28 1.086104
C15 H30 1.088992
C15 H31 1.090021
C15 H29 1.086274

Solvation input

CPCM Dielectric -0.04572684Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
P 2.1200
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1086.92991059 Eh
Nuclear Repulsion 1240.47520069 Eh
Electronic Energy -2327.40511128 Eh
One Electron Energy -3956.75542273 Eh
Two Electron Energy 1629.35031145 Eh
Potential Energy -2169.81293109 Eh
Kinetic Energy 1082.88302050 Eh
Virial Ratio 2.00373714
Dispersion correction -0.012221146 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 9.79771 -10.14861 -0.35090
y 2.91119 -1.10622 1.80498
z -3.90962 1.72861 -2.18101
μ [Debye] 7.25098

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1086.92991059 Eh
Final Single Point Energy -1086.94213174
CPCM Dielectric -0.04572684 Eh
Nuclear Repulsion 1240.47520069 Eh
Dispersion correction -0.012221146 Eh

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