GENERAL INFO

Title: Dinotefuran_S_CONF9_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352883
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 1.414588
O1 C12 1.416576
O2 N7 1.234466
O3 N7 1.223299
N4 H24 1.008923
N4 C13 1.334940
N4 C11 1.451705
N5 C14 1.444935
N5 H25 1.008128
N5 C13 1.326145
N6 C13 1.350024
N6 N7 1.312614
C8 C11 1.521181
C8 C10 1.539126
C8 H15 1.091792
C8 C9 1.541221
C9 C12 1.525215
C9 H17 1.091121
C9 H16 1.089773
C10 H19 1.100655
C10 H18 1.090539
C11 H20 1.091045
C11 H21 1.086560
C12 H22 1.097903
C12 H23 1.090377
C14 H28 1.090755
C14 H26 1.084998
C14 H27 1.091117

Solvation input

CPCM Dielectric -0.05352464Eh

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 -719.85047425 Eh
Nuclear Repulsion 953.49808206 Eh
Electronic Energy -1673.34855631 Eh
One Electron Energy -2872.37655770 Eh
Two Electron Energy 1199.02800139 Eh
Potential Energy -1436.76552414 Eh
Kinetic Energy 716.91504989 Eh
Virial Ratio 2.00409452
Dispersion correction -0.010601264 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.83322 13.23351 -2.59971
y -6.31699 2.71334 -3.60365
z 2.96193 -2.25709 0.70484
μ [Debye] 11.43571

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -719.85047425 Eh
Final Single Point Energy -719.86107551
CPCM Dielectric -0.05352464 Eh
Nuclear Repulsion 953.49808206 Eh
Dispersion correction -0.010601264 Eh

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