GENERAL INFO

Title: Int-C_D1_Sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485554
Program: Orca 6.0.1 - RELEASE
Author: Hölter, Niklas
Formula: C6H8NO
Calculation type: Single point
Method: DFT ( M062X )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 2
Charge 0

Bond distances

Atom1 Atom2 Distance
O1 C2 1.232013
C2 N3 1.360861
C2 C8 1.472742
N3 H9 1.012170
N3 C4 1.376542
C4 H10 1.078570
C4 C5 1.489607
C5 C6 1.545988
C5 H11 1.095008
C5 C7 1.500523
C6 H14 1.090191
C6 H13 1.091567
C6 H12 1.091020
C7 H15 1.085216
C7 C8 1.331273
C8 H16 1.081988

Solvation input

CPCM Dielectric -0.01935092423349Eh

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 -363.40951655173365 Eh
Nuclear Repulsion 360.41819493032978 Eh
Electronic Energy -723.80835717386799 Eh
One Electron Energy -1205.56891499308222 Eh
Two Electron Energy 481.76055781921423 Eh
Potential Energy -725.32743911261036 Eh
Kinetic Energy 361.91792256087672 Eh
Virial Ratio 2.00412135983845

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -8.675010358 6.672268015 -2.002742343
y -3.364667179 2.540337675 -0.824329504
z -1.541696314 0.335722384 -1.205973930
μ [Debye] 6.300824064

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -363.40951655 Eh
Dispersion correction -0.00034268 Eh
Final Single Point Energy -363.40985924 Eh
CPCM Dielectric -0.01935092 Eh
Nuclear Repulsion 360.41819493 Eh
<S^2> 0.76 (expected value: 0.75)

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