GENERAL INFO

Title: Dicrotophos_CONF11_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385156
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 O4 1.592493
P1 O5 1.471575
P1 O3 1.591756
P1 O2 1.606605
O2 C8 1.387337
O3 C14 1.424154
O4 C15 1.423890
O6 C10 1.217453
N7 C13 1.443607
N7 C12 1.442995
N7 C10 1.362895
C8 C11 1.486073
C8 C9 1.331431
C9 C10 1.485632
C9 H16 1.082181
C11 H19 1.083922
C11 H17 1.091290
C11 H18 1.091557
C12 H21 1.094160
C12 H20 1.091770
C12 H22 1.085265
C13 H23 1.086494
C13 H25 1.093164
C13 H24 1.093513
C14 H26 1.091118
C14 H28 1.087049
C14 H27 1.090317
C15 H31 1.091148
C15 H30 1.087195
C15 H29 1.090087

Total SCF energy

Value Units
Total Energy -1086.91429953 Eh
Nuclear Repulsion 1250.89845912 Eh
Electronic Energy -2337.81275865 Eh
One Electron Energy -3976.57713988 Eh
Two Electron Energy 1638.76438123 Eh
Potential Energy -2169.85497361 Eh
Kinetic Energy 1082.94067409 Eh
Virial Ratio 2.00366929
Dispersion correction -0.012439227 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.68155 -8.61831 -0.93676
y 6.14903 -5.18555 0.96348
z 1.90489 -1.74419 0.16070
μ [Debye] 3.44002

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1086.91429953 Eh
Final Single Point Energy -1086.92673875
Nuclear Repulsion 1250.89845912 Eh
Dispersion correction -0.012439227 Eh

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