GENERAL INFO

Title: pyrifenox_E_CONF34_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/213111
Program: Orca 4.2.1 - RELEASE
Author: Pla Terrada, Paula
Formula: C14H12Cl2N2O
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 C10 1.728244
Cl2 C16 1.724178
O3 C19 1.410280
O3 N4 1.361264
N4 C7 1.268970
N5 C18 1.323805
N5 C13 1.323646
C6 C7 1.508548
C6 C9 1.506212
C6 H21 1.090515
C6 H20 1.089245
C7 C8 1.481059
C8 C10 1.391136
C8 C11 1.390766
C9 C13 1.392000
C9 C12 1.389811
C10 C14 1.384754
C11 C15 1.383986
C11 H22 1.081430
C12 C17 1.384309
C12 H23 1.082336
C13 H24 1.086396
C14 C16 1.385178
C14 H25 1.080521
C15 C16 1.384980
C15 H26 1.080550
C17 C18 1.387184
C17 H27 1.081459
C18 H28 1.084521
C19 H31 1.092253
C19 H30 1.092170
C19 H29 1.088493

Total SCF energy

Value Units
Total Energy -1645.84658841 Eh
Nuclear Repulsion 1605.40228442 Eh
Electronic Energy -3251.24887283 Eh
One Electron Energy -5446.13552500 Eh
Two Electron Energy 2194.88665217 Eh
Potential Energy -3287.32606583 Eh
Kinetic Energy 1641.47947742 Eh
Virial Ratio 2.00266047
Dispersion correction -0.015527278 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 22.62478 -21.47729 1.14749
y 13.60840 -13.57177 0.03662
z 6.52867 -6.09351 0.43516
μ [Debye] 3.12076

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1645.84658841 Eh
Nuclear Repulsion 1605.40228442 Eh
Dispersion correction -0.015527278 Eh

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