GENERAL INFO

Title: 2aa_T1_Sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485540
Program: Orca 6.0.1 - RELEASE
Author: Hölter, Niklas
Formula: C6H9NO
Calculation type: Single point
Method: DFT ( M062X )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 3
Charge 0

Bond distances

Atom1 Atom2 Distance
O1 C2 1.228754
C2 N3 1.343721
C2 C8 1.526621
N3 H9 1.011368
N3 C4 1.471295
C4 H11 1.096377
C4 H10 1.090774
C4 C5 1.497605
C5 C6 1.493015
C5 C7 1.460582
C6 H13 1.091096
C6 H14 1.090833
C6 H12 1.099430
C7 H15 1.084599
C7 C8 1.492569
C8 H17 1.088797
C8 H16 1.097983

Solvation input

CPCM Dielectric -0.01852483431918Eh

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 -363.95329099610024 Eh
Nuclear Repulsion 368.93710376523308 Eh
Electronic Energy -732.87186792073567 Eh
One Electron Energy -1223.31590156575635 Eh
Two Electron Energy 490.44403364502074 Eh
Potential Energy -726.40965695033663 Eh
Kinetic Energy 362.45636595423639 Eh
Virial Ratio 2.00412994551199

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -7.753979207 5.686232704 -2.067746503
y -0.520655169 1.105602754 0.584947585
z -0.031935863 0.490105559 0.458169696
μ [Debye] 5.584821740

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -363.953291 Eh
Dispersion correction -0.00040934 Eh
Final Single Point Energy -363.95370033 Eh
CPCM Dielectric -0.01852483 Eh
Nuclear Repulsion 368.93710377 Eh
<S^2> 2.007 (expected value: 2)

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