GENERAL INFO

Title: acifluorfen_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/291944
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C14H7ClF3NO5
Calculation type: Single point
Method:

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Cl1 C17 1.715076
F2 C23 1.333723
F3 C23 1.335961
F4 C23 1.336384
O5 C11 1.361331
O5 C12 1.354216
O6 C24 1.328118
O6 H31 0.966989
O7 C24 1.195962
O8 N10 1.206848
O9 N10 1.205853
N10 C16 1.454670
C11 C17 1.389940
C11 C18 1.385381
C12 C21 1.389695
C12 C15 1.388431
C13 C23 1.500110
C13 C20 1.389609
C13 C19 1.385319
C14 C24 1.497610
C14 C16 1.388863
C14 C15 1.386365
C15 H25 1.082153
C16 C22 1.386168
C17 C19 1.385694
C18 C20 1.382226
C18 H26 1.081832
C19 H27 1.080644
C20 H28 1.081468
C21 C22 1.378428
C21 H29 1.081306
C22 H30 1.080262

Total SCF energy

Value Units
Total Energy -1728.39216084 Eh
Nuclear Repulsion 2192.71145883 Eh
Electronic Energy -3921.10361968 Eh
One Electron Energy -6734.49644301 Eh
Two Electron Energy 2813.39282333 Eh
Potential Energy -3451.64044174 Eh
Kinetic Energy 1723.24828090 Eh
Virial Ratio 2.00298499
Dispersion correction -0.015474192 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.08006 -18.93591 -0.85585
y -4.57315 3.55331 -1.01984
z 7.45196 -6.51875 0.93321
μ [Debye] 4.13261

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1728.39216084 Eh
Nuclear Repulsion 2192.71145883 Eh
Dispersion correction -0.015474192 Eh

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