GENERAL INFO

Title: Monocrotophos_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381980
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 O3 1.587142
P1 O5 1.472909
P1 O2 1.615456
P1 O4 1.580576
O2 C8 1.370482
O3 C12 1.433383
O4 C13 1.434224
O6 C11 1.228624
N7 H19 1.007218
N7 C14 1.439694
N7 C11 1.346488
C8 C9 1.339093
C8 C10 1.492730
C9 C11 1.474586
C9 H15 1.083573
C10 H18 1.089682
C10 H17 1.088244
C10 H16 1.088397
C12 H21 1.087875
C12 H20 1.090386
C12 H22 1.090144
C13 H23 1.089462
C13 H24 1.089940
C13 H25 1.086933
C14 H28 1.086120
C14 H27 1.090509
C14 H26 1.091606

Solvation input

CPCM Dielectric -0.03695569Eh

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 -1047.62849201 Eh
Nuclear Repulsion 1121.51832971 Eh
Electronic Energy -2169.14682172 Eh
One Electron Energy -3666.30562029 Eh
Two Electron Energy 1497.15879857 Eh
Potential Energy -2091.40530224 Eh
Kinetic Energy 1043.77681023 Eh
Virial Ratio 2.00369014
Dispersion correction -0.010749751 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.76726 -7.72673 -0.95947
y 0.44828 0.47244 0.92072
z -6.90195 5.20728 -1.69467
μ [Debye] 5.47532

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1047.62849201 Eh
Final Single Point Energy -1047.63924176
CPCM Dielectric -0.03695569 Eh
Nuclear Repulsion 1121.51832971 Eh
Dispersion correction -0.010749751 Eh

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