GENERAL INFO

Title: Dinotefuran_R_CONF15_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352917
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 1.417292
O1 C12 1.427029
O2 N7 1.234233
O3 N7 1.222627
N4 H24 1.008408
N4 C13 1.334680
N4 C11 1.450593
N5 C14 1.445008
N5 H25 1.007731
N5 C13 1.326868
N6 N7 1.313263
N6 C13 1.349095
C8 C11 1.518821
C8 C10 1.523368
C8 H15 1.094476
C8 C9 1.526555
C9 H17 1.089312
C9 H16 1.093258
C9 C12 1.525509
C10 H19 1.091638
C10 H18 1.100148
C11 H21 1.090836
C11 H20 1.087118
C12 H23 1.093470
C12 H22 1.093498
C14 H27 1.090912
C14 H26 1.084897
C14 H28 1.091236

Solvation input

CPCM Dielectric -0.05325080Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -719.85086339 Eh
Nuclear Repulsion 953.81652492 Eh
Electronic Energy -1673.66738831 Eh
One Electron Energy -2873.08228325 Eh
Two Electron Energy 1199.41489494 Eh
Potential Energy -1436.76739773 Eh
Kinetic Energy 716.91653434 Eh
Virial Ratio 2.00409299
Dispersion correction -0.010556811 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.50284 13.08268 -2.42016
y 6.26173 -2.59662 3.66510
z 2.83123 -2.11220 0.71903
μ [Debye] 11.31232

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -719.85086339 Eh
Final Single Point Energy -719.8614202
CPCM Dielectric -0.0532508 Eh
Nuclear Repulsion 953.81652492 Eh
Dispersion correction -0.010556811 Eh

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