GENERAL INFO

Title: /COD COD_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494198
Program: Orca 6.1.0 - RELEASE
Author: Ronson, Thomas: Rice, Scott: Nelson, David: Greaves, Megan: McVeigh, Nicholas: Munday, Rachel: Sproules, Stephen
Formula: C8H12
Calculation type: Single point
Method: DFT ( wb97m-v )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 C3 1.334757
C1 H2 1.090905
C1 C10 1.501805
C3 H4 1.090226
C3 C9 1.507386
C5 C7 1.334769
C5 H6 1.090225
C5 C11 1.507351
C7 C12 1.501764
C7 H8 1.090901
C9 H13 1.096740
C9 H14 1.091363
C9 C12 1.538731
C10 H19 1.099784
C10 H20 1.101666
C10 C11 1.538812
C11 H18 1.096690
C11 H17 1.091238
C12 H15 1.099721
C12 H16 1.101705

Solvation input

CPCM Dielectric -0.00352301827759Eh

Parameters:
Epsilon 2.2706
Refrac 1.5011
Epsilon function type CPCM

Radii (Å):
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -312.01478589913171 Eh
Nuclear Repulsion 366.68743542088527 Eh
Electronic Energy -678.91571028226281 Eh
One Electron Energy -1145.65240928924095 Eh
Two Electron Energy 466.73669900697820 Eh
Potential Energy -622.88062412481588 Eh
Kinetic Energy 310.86583822568417 Eh
Virial Ratio 2.00369595990349

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -0.496354121 0.415790668 -0.080563452
y 0.492846998 -0.413564273 0.079282725
z -0.561929503 0.470625215 -0.091304289
μ [Debye] 0.369328527

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -312.0147859 Eh
Final Single Point Energy -312.0147859 Eh
CPCM Dielectric -0.00352302 Eh
Nuclear Repulsion 366.68743542 Eh

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