GENERAL INFO

Title: DissComp_a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320048
Program: Orca 5.0.4 - RELEASE
Author: Haack, Alexander
Formula: C4H9O2
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 C5 1.478274
C1 H3 1.092365
C1 H4 1.091637
C1 H2 1.088143
C5 O6 1.595603
C5 O8 1.154707
O6 H15 1.025280
O6 H7 0.968241
C9 C12 1.335082
C9 H10 1.085582
C9 H11 1.085262
C12 H13 1.085705
C12 H14 1.085571

Total SCF energy

Value Units
Total Energy -308.19421263 Eh
Nuclear Repulsion 227.58451178 Eh
Electronic Energy -535.77872442 Eh
One Electron Energy -858.66999557 Eh
Two Electron Energy 322.89127116 Eh
Potential Energy -615.08000286 Eh
Kinetic Energy 306.88579023 Eh
Virial Ratio 2.00426355
Dispersion correction -0.016624354 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 1.01870 -2.05298 -1.03428
y 3.73674 -2.66600 1.07073
z 1.60612 -0.54430 1.06182
μ [Debye] 4.64786

Quadrupole moment

NUC ELEC TOTAL
xx 584.64639 -595.75327 -0.30089
yy .34422 -0.88937 133.15830
zz -155.08285 -0.08224 0.91975
xy 0.38380 105.62053 -128.87426
xz 0.95 0.18 -0.24
yz 168.88015 -166.40397 0
1/3 trace 44.592387
Anisotropy 259.761116

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -308.19421263 Eh
Final Single Point Energy -308.21352047
Nuclear Repulsion 227.58451178 Eh
Zero point vibrational energy 0.12462599 Eh
Dispersion correction -0.016624354 Eh
Total enthalpy -308.07562243 Eh
Final Gibbs free energy -308.119029 Eh

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