GENERAL INFO

Title: /Catalytic_cycle/ZnMg cis-CHC
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216001
Program: Orca 4.2.1 - RELEASE
Author: Welington de Lima, Lucas
Formula: C7H10O3
Calculation type: Geometry optimization Minimum
Method: DFT ( BP86 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
O1 C2 1.205540
C2 O4 1.359414
C2 O3 1.359020
O3 C6 1.452144
O4 C5 1.451081
C5 C6 1.555962
C5 C19 1.529248
C5 H7 1.107126
C6 C9 1.521753
C6 H8 1.109668
C9 C12 1.543502
C9 H10 1.110999
C9 H11 1.108752
C12 C16 1.552178
C12 H14 1.109228
C12 H13 1.108331
H15 C16 1.108470
C16 C19 1.534328
C16 H17 1.111205
H18 C19 1.109131
C19 H20 1.111120

Solvation input

CPCM Dielectric -0.00825662Eh

Parameters:
Epsilon 3.0473
Refrac 1.0000
Epsilon function type CPCM

Radii (Å):
O 2.2940
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -498.11801204 Eh
Nuclear Repulsion 580.29171388 Eh
Electronic Energy -1078.40972593 Eh
One Electron Energy -1828.71161315 Eh
Two Electron Energy 750.30188722 Eh
Potential Energy -991.13165248 Eh
Kinetic Energy 493.01364044 Eh
Virial Ratio 2.01035341
Dispersion correction -0.031691578 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.54113 0.51444 -0.02669
y -0.66128 -0.51822 -1.17950
z 13.44238 -11.22606 2.21632
μ [Debye] 6.38188

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -498.11801204 Eh
CPCM Dielectric -0.00825662 Eh
Nuclear Repulsion 580.29171388 Eh
Zero point vibrational energy 0.163195 Eh
Dispersion correction -0.031691578 Eh

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