GENERAL INFO

Title: Dicrotophos_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385157
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 1.591964
P1 O4 1.588010
P1 O5 1.464169
P1 O2 1.624200
O2 C8 1.379134
O3 C14 1.423541
O4 C15 1.422809
O6 C10 1.217195
N7 C12 1.442440
N7 C13 1.444798
N7 C10 1.361410
C8 C9 1.331900
C8 C11 1.486746
C9 H16 1.083618
C9 C10 1.486317
C11 H17 1.083992
C11 H18 1.091440
C11 H19 1.091783
C12 H21 1.093954
C12 H22 1.091617
C12 H20 1.085392
C13 H25 1.092868
C13 H23 1.087087
C13 H24 1.093366
C14 H28 1.087057
C14 H26 1.091096
C14 H27 1.090159
C15 H30 1.087097
C15 H29 1.090128
C15 H31 1.090913

Total SCF energy

Value Units
Total Energy -1086.91298347 Eh
Nuclear Repulsion 1260.40875719 Eh
Electronic Energy -2347.32174066 Eh
One Electron Energy -3995.39623618 Eh
Two Electron Energy 1648.07449552 Eh
Potential Energy -2169.85549592 Eh
Kinetic Energy 1082.94251245 Eh
Virial Ratio 2.00366637
Dispersion correction -0.013173982 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.72756 -8.74695 -1.01939
y -0.36460 0.47638 0.11178
z -0.80450 1.01164 0.20714
μ [Debye] 2.65926

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1086.91298347 Eh
Final Single Point Energy -1086.92615745
Nuclear Repulsion 1260.40875719 Eh
Dispersion correction -0.013173982 Eh

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