GENERAL INFO

Title: E029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200323
Program: Orca 4.2.1 - RELEASE
Author: von Wolff, Niklas
Formula: C10H12O2
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 C4 1.509114
C1 O3 1.339433
C1 O2 1.208031
O3 C7 1.439188
C4 C14 1.498141
C4 H6 1.103905
C4 H5 1.098782
C7 C10 1.497849
C7 H9 1.101379
C7 H8 1.101216
C10 H11 1.098596
C10 H13 1.098593
C10 H12 1.097638
C14 C15 1.401830
C14 C16 1.399591
C15 C17 1.393042
C15 H20 1.093277
C16 C18 1.395548
C16 H21 1.094133
C17 C19 1.396270
C17 H22 1.093084
C18 C19 1.394021
C18 H23 1.092994
C19 H24 1.092880

Solvation input

CPCM Dielectric -0.01221871Eh

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 -538.76801771 Eh
Nuclear Repulsion 655.22969577 Eh
Electronic Energy -1193.99771348 Eh
One Electron Energy -2029.98958714 Eh
Two Electron Energy 835.99187366 Eh
Potential Energy -1075.76914229 Eh
Kinetic Energy 537.00112458 Eh
Virial Ratio 2.00329030

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.77482 -7.11211 0.66271
y 1.77843 -1.17841 0.60002
z -0.54618 0.06947 -0.47672
μ [Debye] 2.57523

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -538.76801771 Eh
Final Single Point Energy -538.76801771
CPCM Dielectric -0.01221871 Eh
Nuclear Repulsion 655.22969577 Eh

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