GENERAL INFO

Title: Dicrotophos_CONF67_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385063
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 O3 1.583860
P1 O2 1.604489
P1 O5 1.475453
P1 O4 1.589829
O2 C8 1.392561
O3 C14 1.436755
O4 C15 1.436247
O6 C10 1.234031
N7 C13 1.450579
N7 C10 1.345114
N7 C12 1.448359
C8 C11 1.486874
C8 C9 1.332712
C9 H16 1.082839
C9 C10 1.480445
C11 H17 1.085333
C11 H19 1.092092
C11 H18 1.089775
C12 H21 1.089679
C12 H22 1.091515
C12 H20 1.085150
C13 H25 1.089033
C13 H23 1.091759
C13 H24 1.086390
C14 H28 1.089424
C14 H26 1.086169
C14 H27 1.089362
C15 H29 1.089051
C15 H31 1.086327
C15 H30 1.090183

Solvation input

CPCM Dielectric -0.04640279Eh

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 -1086.92974522 Eh
Nuclear Repulsion 1248.81945195 Eh
Electronic Energy -2335.74919718 Eh
One Electron Energy -3973.04398310 Eh
Two Electron Energy 1637.29478592 Eh
Potential Energy -2169.80441105 Eh
Kinetic Energy 1082.87466582 Eh
Virial Ratio 2.00374474
Dispersion correction -0.012810107 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 11.67606 -10.80064 0.87541
y -2.44736 2.69012 0.24277
z -3.51596 2.54830 -0.96766
μ [Debye] 3.37366

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1086.92974522 Eh
Final Single Point Energy -1086.94255533
CPCM Dielectric -0.04640279 Eh
Nuclear Repulsion 1248.81945195 Eh
Dispersion correction -0.012810107 Eh

Report data Creative Commons License
This HTML file Creative Commons License