Title: Fluacrypyrim_CONF39_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344688
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C20H21F3N2O5
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
F1 C28 1.335480
F2 C28 1.334282
F3 C28 1.331962
O4 C13 1.437525
O4 C20 1.321652
O5 C15 1.446407
O5 C23 1.319250
O6 C29 1.427728
O6 C26 1.327740
O7 C27 1.321868
O7 C30 1.428938
O8 C26 1.216703
N9 C23 1.329485
N9 C20 1.309823
N10 C25 1.333353
N10 C23 1.315490
C11 C14 1.390593
C11 C13 1.501682
C11 C12 1.402434
C12 C16 1.392104
C12 C17 1.484429
C13 H32 1.089645
C13 H31 1.087882
C14 H33 1.083378
C14 C18 1.387897
C15 C22 1.513195
C15 H34 1.090866
C15 C21 1.513548
C16 H35 1.082975
C16 C19 1.388093
C17 C26 1.462828
C17 C27 1.346031
C18 C19 1.385313
C18 H36 1.082026
C19 H37 1.082064
C20 C24 1.407265
C21 H38 1.091229
C21 H39 1.090383
C21 H40 1.089846
C22 H42 1.091196
C22 H43 1.090565
C22 H41 1.090084
C24 H44 1.079567
C24 C25 1.365594
C25 C28 1.506446
C27 H45 1.087564
C29 H48 1.086337
C29 H47 1.089592
C29 H46 1.090658
C30 H50 1.086470
C30 H51 1.090896
C30 H49 1.090656

Solvation input

CPCM Dielectric -0.04052482Eh

Parameters:

Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):

F 1.7300
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1560.12926602 Eh
Nuclear Repulsion 3246.08585794 Eh
Electronic Energy -4806.21512396 Eh
One Electron Energy -8597.10389422 Eh
Two Electron Energy 3790.88877026 Eh
Potential Energy -3114.11835296 Eh
Kinetic Energy 1553.98908694 Eh
Virial Ratio 2.00395124
Dispersion correction -0.031323062 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

0

Dipole moment

NUC ELEC TOTAL
x 16.29926 -15.26523 1.03403
y 25.00765 -25.39444 -0.38680
z 9.36045 -9.47920 -0.11875
μ [Debye] 2.82236

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1560.12926602 Eh
Final Single Point Energy -1560.16058908
CPCM Dielectric -0.04052482 Eh
Nuclear Repulsion 3246.08585794 Eh
Dispersion correction -0.031323062 Eh

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