GENERAL INFO

Title: E110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200243
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C9H16O2
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 C6 1.514681
C1 C2 1.506043
C1 H8 1.104051
C1 H7 1.098477
C2 O3 1.345084
C2 O14 1.208184
O3 C4 1.455977
C4 C15 1.513340
C4 C5 1.510815
C4 H9 1.107262
C5 C6 1.513858
C5 H11 1.104830
C5 H10 1.099613
C6 H13 1.103073
C6 H12 1.099175
C15 C18 1.517753
C15 H16 1.104158
C15 H17 1.102343
C18 C21 1.519438
C18 H20 1.105733
C18 H19 1.104415
C21 C24 1.513370
C21 H22 1.104179
C21 H23 1.104051
C24 H27 1.100976
C24 H26 1.100960
C24 H25 1.099260

Solvation input

CPCM Dielectric -0.01280645Eh

Parameters:
Epsilon 7.4257
Refrac 1.3300
Epsilon function type CPCM

Radii (Å):
C 1.8500
O 2.2940
H 1.2000

Total SCF energy

Value Units
Total Energy -503.05427226 Eh
Nuclear Repulsion 635.27272259 Eh
Electronic Energy -1138.32699486 Eh
One Electron Energy -1941.19195017 Eh
Two Electron Energy 802.86495531 Eh
Potential Energy -1004.43242413 Eh
Kinetic Energy 501.37815187 Eh
Virial Ratio 2.00334303

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.90409 16.60720 -1.29690
y 7.82719 -5.80327 2.02393
z 0.61563 -0.61177 0.00386
μ [Debye] 6.10996

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -503.05427226 Eh
Final Single Point Energy -503.05427226
CPCM Dielectric -0.01280645 Eh
Nuclear Repulsion 635.27272259 Eh

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