GENERAL INFO

Title: Int-A_D1_Sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485550
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 1.236702
C2 C8 1.456253
C2 N3 1.352667
N3 C4 1.449368
N3 H9 1.009811
C4 H10 1.097815
C4 C5 1.490410
C4 H11 1.097765
C5 C7 1.372283
C5 C6 1.488881
C6 H14 1.093958
C6 H13 1.093959
C6 H12 1.088297
C7 H15 1.084481
C7 C8 1.390059
C8 H16 1.079925

Solvation input

CPCM Dielectric -0.02315137876426Eh

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 -363.42986575730600 Eh
Nuclear Repulsion 357.21569211640019 Eh
Electronic Energy -720.62240446113879 Eh
One Electron Energy -1199.31117762833128 Eh
Two Electron Energy 478.68877316719249 Eh
Potential Energy -725.36742511494731 Eh
Kinetic Energy 361.93755935764125 Eh
Virial Ratio 2.00412310455514

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -9.750950646 6.839911581 -2.911039065
y -1.894347452 0.965459202 -0.928888251
z -1.076340194 0.627228230 -0.449111964
μ [Debye] 7.850281861

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -363.42986576 Eh
Dispersion correction -0.00035308 Eh
Final Single Point Energy -363.43021884 Eh
CPCM Dielectric -0.02315138 Eh
Nuclear Repulsion 357.21569212 Eh
<S^2> 0.772 (expected value: 0.75)

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