GENERAL INFO

Title: Acequinocyl_CONF127_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/345147
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C24H32O4
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 C17 1.366168
O1 C27 1.359457
O2 C18 1.214587
O3 C22 1.213972
O4 C27 1.200568
C5 C6 1.528831
C5 H29 1.093362
C5 C7 1.531057
C5 H30 1.095864
C6 H31 1.095104
C6 H32 1.095897
C6 C8 1.523922
C7 C9 1.526002
C7 H33 1.093291
C7 H34 1.094761
C8 H35 1.095718
C8 H36 1.093553
C8 C10 1.522906
C9 H38 1.093983
C9 C11 1.524540
C9 H37 1.091607
C10 H40 1.095542
C10 H39 1.095804
C10 C12 1.522993
C11 H41 1.093564
C11 C13 1.537593
C11 H42 1.091237
C12 C14 1.522151
C12 H44 1.095540
C12 H43 1.095594
C13 H45 1.088193
C13 H46 1.092480
C13 C15 1.500889
C14 H48 1.095526
C14 H47 1.095592
C14 C16 1.523274
C15 C17 1.338694
C15 C18 1.489681
C16 H50 1.094263
C16 C21 1.520450
C16 H49 1.094683
C17 C22 1.481754
C18 C19 1.482760
C19 C23 1.389201
C19 C20 1.395730
C20 C22 1.470646
C20 C24 1.389292
C21 H53 1.091702
C21 H51 1.090849
C21 H52 1.091988
C23 C25 1.386977
C23 H54 1.081275
C24 H55 1.081451
C24 C26 1.386019
C25 H56 1.081461
C25 C26 1.388113
C26 H57 1.081696
C27 C28 1.486427
C28 H60 1.085832
C28 H59 1.088648
C28 H58 1.091661

Solvation input

CPCM Dielectric -0.03290055Eh

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 -1234.88118002 Eh
Nuclear Repulsion 2816.23183664 Eh
Electronic Energy -4051.11301666 Eh
One Electron Energy -7278.76693694 Eh
Two Electron Energy 3227.65392028 Eh
Potential Energy -2464.18111516 Eh
Kinetic Energy 1229.29993514 Eh
Virial Ratio 2.00454018
Dispersion correction -0.037603982 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.37934 8.30730 -0.07204
y 31.60025 -32.14515 -0.54491
z 7.92218 -7.78944 0.13275
μ [Debye] 1.43726

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1234.88118002 Eh
Final Single Point Energy -1234.918784
CPCM Dielectric -0.03290055 Eh
Nuclear Repulsion 2816.23183664 Eh
Dispersion correction -0.037603982 Eh

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