GENERAL INFO

Title: penconazole_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/435283
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C13H15Cl2N3
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
Cl1 C11 1.736193
Cl2 C17 1.729083
N3 C16 1.335068
N3 N4 1.334983
N3 C8 1.444251
N4 C18 1.309541
N5 C16 1.311590
N5 C18 1.346566
C6 H19 1.092777
C6 C8 1.539548
C6 C7 1.533444
C6 C9 1.509907
C7 H21 1.091384
C7 C10 1.527166
C7 H20 1.094295
C8 H23 1.089433
C8 H22 1.089184
C9 C11 1.394834
C9 C12 1.393576
C10 H24 1.092833
C10 C13 1.521851
C10 H25 1.093724
C11 C14 1.386601
C12 C15 1.384529
C12 H26 1.081532
C13 H27 1.092141
C13 H28 1.091429
C13 H29 1.091026
C14 H30 1.081123
C14 C17 1.383536
C15 C17 1.383658
C15 H31 1.081115
C16 H32 1.079101
C18 H33 1.079142

Solvation input

CPCM Dielectric -0.01819790Eh

Parameters:
Epsilon 9.8629
Refrac 1.0000
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1589.16443475 Eh
Nuclear Repulsion 1571.40351243 Eh
Electronic Energy -3160.56794718 Eh
One Electron Energy -5299.47769218 Eh
Two Electron Energy 2138.90974500 Eh
Potential Energy -3174.04471445 Eh
Kinetic Energy 1584.88027970 Eh
Virial Ratio 2.00270314
Dispersion correction -0.018042539 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -31.12347 30.18168 -0.94179
y 3.91071 -2.95799 0.95271
z -11.30713 11.73702 0.42989
μ [Debye] 3.57612

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1589.16443475 Eh
Final Single Point Energy -1589.18247729
CPCM Dielectric -0.0181979 Eh
Nuclear Repulsion 1571.40351243 Eh
Dispersion correction -0.018042539 Eh

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