GENERAL INFO

Title: Monocrotophos_CONF55_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381978
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C7H14NO5P
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 O5 1.474829
P1 O4 1.584268
P1 O3 1.585028
P1 O2 1.613388
O2 C8 1.375189
O3 C12 1.434273
O4 C13 1.434028
O6 C11 1.226782
N7 C14 1.442410
N7 C11 1.341672
N7 H19 1.006836
C8 C9 1.335002
C8 C10 1.489195
C9 H15 1.083606
C9 C11 1.482896
C10 H16 1.092204
C10 H17 1.085795
C10 H18 1.091382
C12 H20 1.090706
C12 H21 1.089579
C12 H22 1.087032
C13 H23 1.086900
C13 H25 1.089496
C13 H24 1.090432
C14 H28 1.088416
C14 H27 1.092595
C14 H26 1.087366

Solvation input

CPCM Dielectric -0.04024152Eh

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 -1047.62726183 Eh
Nuclear Repulsion 1117.96435007 Eh
Electronic Energy -2165.59161190 Eh
One Electron Energy -3659.14645176 Eh
Two Electron Energy 1493.55483986 Eh
Potential Energy -2091.41517649 Eh
Kinetic Energy 1043.78791466 Eh
Virial Ratio 2.00367828
Dispersion correction -0.010685968 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.78670 -6.92165 -1.13495
y -7.06835 3.99382 -3.07453
z 0.98568 -0.97330 0.01238
μ [Debye] 8.33035

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1047.62726183 Eh
Final Single Point Energy -1047.6379478
CPCM Dielectric -0.04024152 Eh
Nuclear Repulsion 1117.96435007 Eh
Dispersion correction -0.010685968 Eh

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