GENERAL INFO

Title: Dinotefuran_S_CONF14_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352901
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C7H14N4O3
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
O1 C10 1.412043
O1 C12 1.412725
O2 N7 1.218565
O3 N7 1.233302
N4 H24 1.007352
N4 C13 1.335478
N4 C11 1.448910
N5 H25 1.008420
N5 C14 1.443365
N5 C13 1.327934
N6 N7 1.318636
N6 C13 1.345295
C8 C11 1.523329
C8 C10 1.540493
C8 H15 1.091197
C8 C9 1.540897
C9 C12 1.523877
C9 H16 1.090277
C9 H17 1.091203
C10 H18 1.090917
C10 H19 1.100459
C11 H21 1.091630
C11 H20 1.088758
C12 H23 1.091019
C12 H22 1.098976
C14 H27 1.085599
C14 H28 1.091699
C14 H26 1.091885

Solvation input

CPCM Dielectric -0.04326081Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -719.85197508 Eh
Nuclear Repulsion 953.33504029 Eh
Electronic Energy -1673.18701537 Eh
One Electron Energy -2872.10895689 Eh
Two Electron Energy 1198.92194153 Eh
Potential Energy -1436.77293114 Eh
Kinetic Energy 716.92095606 Eh
Virial Ratio 2.00408834
Dispersion correction -0.010563488 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.47283 13.20911 -2.26372
y -9.47620 5.41364 -4.06256
z -2.29546 0.95096 -1.34450
μ [Debye] 12.30518

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -719.85197508 Eh
Final Single Point Energy -719.86253857
CPCM Dielectric -0.04326081 Eh
Nuclear Repulsion 953.33504029 Eh
Dispersion correction -0.010563488 Eh

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