GENERAL INFO

Title: fenfuram_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422663
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 1.347993
O1 C5 1.342500
O2 C6 1.213571
N3 C7 1.397576
N3 H17 1.005437
N3 C6 1.366574
C4 C6 1.475798
C4 C8 1.435601
C4 C5 1.366017
C5 C9 1.480026
C7 C12 1.395064
C7 C11 1.396484
C8 H16 1.078407
C8 C10 1.346319
C9 H20 1.091837
C9 H18 1.090438
C9 H19 1.084488
C10 H21 1.076927
C11 C13 1.382594
C11 H22 1.084744
C12 C14 1.386851
C12 H23 1.076837
C13 H24 1.081969
C13 C15 1.386587
C14 H25 1.082160
C14 C15 1.385509
C15 H26 1.081396

Total SCF energy

Value Units
Total Energy -669.15800013 Eh
Nuclear Repulsion 907.89379368 Eh
Electronic Energy -1577.05179381 Eh
One Electron Energy -2709.02059765 Eh
Two Electron Energy 1131.96880385 Eh
Potential Energy -1335.51603184 Eh
Kinetic Energy 666.35803171 Eh
Virial Ratio 2.00420190
Dispersion correction -0.008948593 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.57564 2.87592 0.30028
y 0.31502 -1.42270 -1.10768
z -0.89247 0.69470 -0.19777
μ [Debye] 2.96010

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -669.15800013 Eh
Final Single Point Energy -669.16694872
Nuclear Repulsion 907.89379368 Eh
Dispersion correction -0.008948593 Eh

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