GENERAL INFO

Title: 2ab_S0_Sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485542
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 1
Charge 0

Bond distances

Atom1 Atom2 Distance
O1 C2 1.224365
C2 C8 1.510632
C2 N3 1.354510
N3 C4 1.409335
N3 H9 1.009943
C4 H10 1.081575
C4 C5 1.328992
C5 C6 1.495549
C5 C7 1.506248
C6 H11 1.093639
C6 H12 1.089709
C6 H13 1.092920
C7 C8 1.526691
C7 H14 1.091007
C7 H15 1.096192
C8 H16 1.087984
C8 H17 1.095598

Solvation input

CPCM Dielectric -0.01746351578003Eh

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 -364.07001351088451 Eh
Nuclear Repulsion 369.25993456585633 Eh
Electronic Energy -733.31248099342690 Eh
One Electron Energy -1224.08605877168156 Eh
Two Electron Energy 490.77357777825466 Eh
Potential Energy -726.62465898304276 Eh
Kinetic Energy 362.55464547215831 Eh
Virial Ratio 2.00417969555114

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 0.793540436 -0.002842218 0.790698218
y -9.450300679 7.537655863 -1.912644817
z 0.780593621 -1.068971164 -0.288377543
μ [Debye] 5.311430697

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -364.07001351 Eh
Dispersion correction -0.00039527 Eh
Final Single Point Energy -364.07040878 Eh
CPCM Dielectric -0.01746352 Eh
Nuclear Repulsion 369.25993457 Eh

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