GENERAL INFO

Title: 1a_T1_Sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485536
Program: Orca 6.0.1 - RELEASE
Author: Hölter, Niklas
Formula: C6H7NO
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 1.229100
C2 C8 1.442122
C2 N3 1.384430
N3 C4 1.380843
N3 H9 1.009617
C4 H10 1.077414
C4 C5 1.449450
C5 C6 1.490405
C5 C7 1.356264
C6 H13 1.087689
C6 H11 1.093401
C6 H12 1.093465
C7 C8 1.441762
C7 H14 1.081265
C8 H15 1.079297

Solvation input

CPCM Dielectric -0.01535093969785Eh

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 -362.76695960706968 Eh
Nuclear Repulsion 346.00407110984685 Eh
Electronic Energy -708.75568143659802 Eh
One Electron Energy -1176.07003364019192 Eh
Two Electron Energy 467.31435220359390 Eh
Potential Energy -724.07656509954506 Eh
Kinetic Energy 361.30960549247538 Eh
Virial Ratio 2.00403353271665

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 9.090219021 -7.029812332 2.060406690
y 0.290036615 -0.827397752 -0.537361137
z 0.162812000 -0.298432192 -0.135620192
μ [Debye] 5.423285402

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -362.76695961 Eh
Dispersion correction -0.00030784 Eh
Final Single Point Energy -362.76726745 Eh
CPCM Dielectric -0.01535094 Eh
Nuclear Repulsion 346.00407111 Eh
<S^2> 2.016 (expected value: 2)

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