GENERAL INFO

Title: /Catalytic_cycle/ZnMg cis-CHC_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215996
Program: Orca 4.2.1 - RELEASE
Author: Welington de Lima, Lucas
Formula: C7H10O3
Calculation type: Single point
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 -0.00919397Eh

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 -498.67612053 Eh
Nuclear Repulsion 579.40646042 Eh
Electronic Energy -1078.08258095 Eh
One Electron Energy -1827.83136391 Eh
Two Electron Energy 749.74878297 Eh
Potential Energy -994.97550357 Eh
Kinetic Energy 496.29938304 Eh
Virial Ratio 2.00478892
Dispersion correction -0.031691578 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.54113 0.51459 -0.02653
y -0.66128 -0.58044 -1.24172
z 13.44238 -11.11469 2.32769
μ [Debye] 6.70606

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -498.67612053 Eh
Final Single Point Energy -498.70781211
CPCM Dielectric -0.00919397 Eh
Nuclear Repulsion 579.40646042 Eh
Dispersion correction -0.031691578 Eh

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