GENERAL INFO

Title: Spiromesifen_CONF25_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346950
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C23H30O4
Calculation type: Single point
Method: DFT ( wb97x-d3 )

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 C5 1.435155
O1 C12 1.342254
O2 C10 1.347481
O2 C16 1.362074
O3 C12 1.206105
O4 C16 1.198854
C5 C10 1.491359
C5 C6 1.537238
C5 C7 1.549099
C6 C8 1.524642
C6 H29 1.090094
C6 H28 1.092545
C7 H30 1.090706
C7 C9 1.530349
C7 H31 1.090504
C8 H32 1.089940
C8 C9 1.524604
C8 H33 1.093123
C9 H35 1.092828
C9 H34 1.089950
C10 C11 1.331590
C11 C12 1.466818
C11 C13 1.468423
C13 C17 1.402090
C13 C18 1.399448
C14 C19 1.529091
C14 C15 1.550427
C14 C21 1.527207
C14 C20 1.527484
C15 H37 1.090418
C15 C16 1.494134
C15 H36 1.093094
C17 C22 1.389344
C17 C25 1.501011
C18 C23 1.391706
C18 C26 1.500939
C19 H40 1.092161
C19 H38 1.091558
C19 H39 1.091877
C20 H41 1.093227
C20 H42 1.091535
C20 H43 1.091976
C21 H44 1.091673
C21 H46 1.091943
C21 H45 1.090278
C22 H47 1.084701
C22 C24 1.391595
C23 H48 1.084380
C23 C24 1.389356
C24 C27 1.499188
C25 H49 1.089328
C25 H50 1.091765
C25 H51 1.090964
C26 H53 1.090825
C26 H54 1.089501
C26 H52 1.092190
C27 H57 1.091277
C27 H55 1.090898
C27 H56 1.089072

Solvation input

CPCM Dielectric -0.04159993Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1195.58941013 Eh
Nuclear Repulsion 2692.01800816 Eh
Electronic Energy -3887.60741829 Eh
One Electron Energy -6977.86638579 Eh
Two Electron Energy 3090.25896749 Eh
Potential Energy -2385.78647663 Eh
Kinetic Energy 1190.19706650 Eh
Virial Ratio 2.00453063
Dispersion correction -0.034598294 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.76717 -4.08848 0.67869
y 27.75935 -24.13483 3.62452
z 4.14754 -2.73276 1.41477
μ [Debye] 10.03909

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1195.58941013 Eh
Final Single Point Energy -1195.62400842
CPCM Dielectric -0.04159993 Eh
Nuclear Repulsion 2692.01800816 Eh
Dispersion correction -0.034598294 Eh

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