GENERAL INFO

Title: 1a_S0_Sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485534
Program: Orca 6.0.1 - RELEASE
Author: Hölter, Niklas
Formula: C6H7NO
Calculation type: Single point
Method: DFT ( M062X )

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 C2 1.235983
C2 C8 1.440616
C2 N3 1.377274
N3 C4 1.362164
N3 H9 1.012293
C4 C5 1.356164
C4 H10 1.081643
C5 C7 1.424872
C5 C6 1.500294
C6 H11 1.089175
C6 H13 1.091453
C6 H12 1.091431
C7 C8 1.357724
C7 H14 1.085091
C8 H15 1.081220

Solvation input

CPCM Dielectric -0.02290210500059Eh

Parameters:
Epsilon 36.7630
Refrac 1.3442
Epsilon function type CPCM

Radii (Å):
O 1.8240
C 2.0400
N 1.8600
H 1.3200

Total SCF energy

Value Units
Total Energy -362.87078483768943 Eh
Nuclear Repulsion 348.35954662060436 Eh
Electronic Energy -711.20742707295926 Eh
One Electron Energy -1180.86542617062810 Eh
Two Electron Energy 469.65799909766878 Eh
Potential Energy -724.26059652106903 Eh
Kinetic Energy 361.38981168337961 Eh
Virial Ratio 2.00409799365237

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -9.141689353 6.551747289 -2.589942065
y 0.316182739 0.511505496 0.827688235
z 0.734264858 -0.378389388 0.355875470
μ [Debye] 6.970050913

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -362.87078484 Eh
Dispersion correction -0.00030482 Eh
Final Single Point Energy -362.87108966 Eh
CPCM Dielectric -0.02290211 Eh
Nuclear Repulsion 348.35954662 Eh

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