GENERAL INFO

Title: E024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200328
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C12H22O2
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 C21 1.500895
C1 O3 1.342452
C1 O2 1.210350
O3 C5 1.444940
C4 C9 1.521814
C4 C5 1.514356
C4 H11 1.104284
C4 H10 1.100783
C5 C6 1.517954
C5 H12 1.104276
C6 C7 1.522148
C6 H14 1.104544
C6 H13 1.100278
C7 C8 1.521735
C7 H16 1.104794
C7 H15 1.100781
C8 C9 1.521921
C8 H18 1.105014
C8 H17 1.101141
C9 H20 1.104871
C9 H19 1.100743
C21 C24 1.513070
C21 H23 1.103348
C21 H22 1.102921
C24 C27 1.517284
C24 H26 1.103308
C24 H25 1.103203
C27 C30 1.518837
C27 H29 1.105627
C27 H28 1.105622
C30 C33 1.513658
C30 H31 1.104334
C30 H32 1.104330
C33 H34 1.101053
C33 H35 1.101051
C33 H36 1.099381

Solvation input

CPCM Dielectric -0.00743414Eh

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 -620.98078258 Eh
Nuclear Repulsion 907.70375164 Eh
Electronic Energy -1528.68453422 Eh
One Electron Energy -2642.17826811 Eh
Two Electron Energy 1113.49373389 Eh
Potential Energy -1239.85601387 Eh
Kinetic Energy 618.87523130 Eh
Virial Ratio 2.00340222

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.62419 -7.97703 -0.35284
y 1.21164 -0.58839 0.62325
z 2.78531 -2.23238 0.55293
μ [Debye] 2.29982

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -620.98078258 Eh
Final Single Point Energy -620.98078258
CPCM Dielectric -0.00743414 Eh
Nuclear Repulsion 907.70375164 Eh

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