GENERAL INFO

Title: Dinotefuran_S_CONF16_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352889
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 1.419711
O1 C12 1.426178
O2 N7 1.234449
O3 N7 1.223884
N4 H24 1.008900
N4 C13 1.334756
N4 C11 1.450141
N5 C14 1.445378
N5 H25 1.008257
N5 C13 1.325905
N6 N7 1.312811
N6 C13 1.351161
C8 C11 1.517934
C8 C10 1.522108
C8 H15 1.094926
C8 C9 1.526375
C9 H16 1.089669
C9 H17 1.093842
C9 C12 1.520937
C10 H18 1.092337
C10 H19 1.098633
C11 H21 1.091472
C11 H20 1.087082
C12 H23 1.094563
C12 H22 1.092585
C14 H27 1.085123
C14 H28 1.091038
C14 H26 1.091158

Solvation input

CPCM Dielectric -0.05457774Eh

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 -719.85085113 Eh
Nuclear Repulsion 950.54799846 Eh
Electronic Energy -1670.39884960 Eh
One Electron Energy -2866.40334286 Eh
Two Electron Energy 1196.00449326 Eh
Potential Energy -1436.76249409 Eh
Kinetic Energy 716.91164296 Eh
Virial Ratio 2.00409982
Dispersion correction -0.010505741 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.93115 13.43805 -2.49310
y -9.60990 5.19613 -4.41377
z -1.16851 0.02705 -1.14146
μ [Debye] 13.20753

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -719.85085113 Eh
Final Single Point Energy -719.86135688
CPCM Dielectric -0.05457774 Eh
Nuclear Repulsion 950.54799846 Eh
Dispersion correction -0.010505741 Eh

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