GENERAL INFO

Title: Int-B_D1_Sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485552
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 1.223866
C2 N3 1.359109
C2 C8 1.510075
N3 C4 1.383503
N3 H9 1.011797
C4 C5 1.398427
C4 H10 1.078919
C5 C6 1.505729
C5 C7 1.365142
C6 H12 1.088837
C6 H13 1.091116
C6 H11 1.091106
C7 C8 1.494896
C7 H14 1.083066
C8 H16 1.096466
C8 H15 1.096472

Solvation input

CPCM Dielectric -0.01702152495861Eh

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 -363.43038578301707 Eh
Nuclear Repulsion 357.15611383499532 Eh
Electronic Energy -720.56947549790289 Eh
One Electron Energy -1199.13058082064663 Eh
Two Electron Energy 478.56110532274369 Eh
Potential Energy -725.37049064228472 Eh
Kinetic Energy 361.94010485926765 Eh
Virial Ratio 2.00411747939436

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 8.273051412 -6.423584625 1.849466787
y -1.822156354 2.187144100 0.364987746
z 0.950943409 -0.637795426 0.313147983
μ [Debye] 4.857298906

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -363.43038578 Eh
Dispersion correction -0.00034733 Eh
Final Single Point Energy -363.43073311 Eh
CPCM Dielectric -0.01702152 Eh
Nuclear Repulsion 357.15611383 Eh
<S^2> 0.771 (expected value: 0.75)

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