GENERAL INFO

Title: Int-D_D1_Sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485556
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 1.236397
C2 N3 1.366055
C2 C8 1.441761
N3 C4 1.398990
N3 H9 1.009212
C4 H10 1.081720
C4 C5 1.330491
C5 C7 1.499928
C5 C6 1.495809
C6 H11 1.089431
C6 H12 1.093357
C6 H13 1.093358
C7 C8 1.481312
C7 H14 1.100999
C7 H15 1.101026
C8 H16 1.080874

Solvation input

CPCM Dielectric -0.02003342832171Eh

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 -363.41647075729304 Eh
Nuclear Repulsion 356.59736274672821 Eh
Electronic Energy -719.99379341641622 Eh
One Electron Energy -1198.06142622184916 Eh
Two Electron Energy 478.06763280543294 Eh
Potential Energy -725.34249372945442 Eh
Kinetic Energy 361.92602297216138 Eh
Virial Ratio 2.00411810063530

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -9.759240879 7.457091609 -2.302149269
y 0.786610837 -0.230469390 0.556141447
z 2.383380037 -2.065012574 0.318367463
μ [Debye] 6.074068904

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -363.41647076 Eh
Dispersion correction -0.00035579 Eh
Final Single Point Energy -363.41682655 Eh
CPCM Dielectric -0.02003343 Eh
Nuclear Repulsion 356.59736275 Eh
<S^2> 0.757 (expected value: 0.75)

Report data Creative Commons License
This HTML file Creative Commons License