GENERAL INFO

Title: fenfuram_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422657
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C12H11NO2
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 1.358699
O1 C5 1.346953
O2 C6 1.224711
N3 C7 1.398986
N3 H17 1.008197
N3 C6 1.357049
C4 C6 1.470093
C4 C8 1.438814
C4 C5 1.368691
C5 C9 1.478528
C7 C12 1.395795
C7 C11 1.398152
C8 H16 1.078360
C8 C10 1.344019
C9 H20 1.091567
C9 H18 1.091571
C9 H19 1.083351
C10 H21 1.077187
C11 C13 1.383220
C11 H22 1.083830
C12 H23 1.076562
C12 C14 1.389330
C13 H24 1.081940
C13 C15 1.388939
C14 C15 1.385903
C14 H25 1.082230
C15 H26 1.081548

Solvation input

CPCM Dielectric -0.02664556Eh

Parameters:
Epsilon 78.3550
Refrac 1.0000
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 -669.16783068 Eh
Nuclear Repulsion 907.06273187 Eh
Electronic Energy -1576.23056255 Eh
One Electron Energy -2707.97226471 Eh
Two Electron Energy 1131.74170216 Eh
Potential Energy -1335.48161001 Eh
Kinetic Energy 666.31377933 Eh
Virial Ratio 2.00428334
Dispersion correction -0.008920328 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.48281 2.78488 0.30207
y 0.28849 -2.23272 -1.94424
z -0.42667 0.28546 -0.14121
μ [Debye] 5.01401

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -669.16783068 Eh
Final Single Point Energy -669.176751
CPCM Dielectric -0.02664556 Eh
Nuclear Repulsion 907.06273187 Eh
Dispersion correction -0.008920328 Eh

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