Fluacrypyrim_CONF200_octanol

Title:	Fluacrypyrim_CONF200_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344745
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H21F3N2O5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Fluacrypyrim_CONF200_octanol
F	-4.176084	-1.494920	-2.855840
F	-3.647177	-3.478184	-2.204520
F	-4.888246	-2.231629	-0.964403
O	0.659042	-2.314047	-0.030184
O	-1.894608	1.381303	0.405241
O	1.318357	2.587416	0.965478
O	4.251632	-0.748427	2.310436
O	1.960454	2.567455	3.103716
N	-0.616224	-0.426512	0.181421
N	-2.808232	-0.398186	-0.688469
C	2.429560	-0.666860	-0.309192
C	2.932090	0.547630	0.166295
C	1.748433	-1.645463	0.609102
C	2.586897	-0.989035	-1.656877
C	-3.131104	2.111708	0.221840
C	3.563071	1.417234	-0.725145
C	2.823391	0.942345	1.589197
C	3.210069	-0.115440	-2.531293
C	3.699477	1.097013	-2.063833
C	-0.468027	-1.659403	-0.240468
C	-3.164954	2.739814	-1.156469
C	-3.198495	3.139318	1.329411
C	-1.792045	0.151431	-0.060129
C	-1.481905	-2.361461	-0.918826
C	-2.631866	-1.650021	-1.102378
C	2.010139	2.097515	1.986819
C	3.485018	0.297651	2.567314
C	-3.840240	-2.226158	-1.791116
C	0.538265	3.754563	1.202025
C	4.891137	-1.359660	3.426918
H	2.427738	-2.453270	0.882567
H	1.406214	-1.168143	1.527633
H	2.214365	-1.933304	-2.034423
H	-3.964532	1.415206	0.330443
H	3.956106	2.357207	-0.357592
H	3.316934	-0.381772	-3.574922
H	4.189123	1.787267	-2.738603
H	-2.327338	3.424861	-1.299767
H	-4.086651	3.310912	-1.274106
H	-3.141307	1.991906	-1.948670
H	-2.420914	3.897714	1.234303
H	-3.115362	2.675847	2.313072
H	-4.162182	3.647225	1.284928
H	-1.335776	-3.377030	-1.254786
H	3.405973	0.617240	3.603873
H	1.165498	4.602472	1.479703
H	0.040793	3.976678	0.262119
H	-0.207969	3.593438	1.979139
H	4.159273	-1.743425	4.139438
H	5.558168	-0.658995	3.931967
H	5.476167	-2.189090	3.038007

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C28	1.334593
F2	C28	1.332571
F3	C28	1.334841
O4	C13	1.429148
O4	C20	1.320251
O5	C23	1.318967
O5	C15	1.447774
O6	C26	1.327292
O6	C29	1.423633
O7	C30	1.424466
O7	C27	1.322105
O8	C26	1.212754
N9	C23	1.332261
N9	C20	1.311477
N10	C23	1.315114
N10	C25	1.330232
C11	C14	1.394563
C11	C13	1.504946
C11	C12	1.397716
C12	C16	1.396071
C12	C17	1.480630
C13	H32	1.090251
C13	H31	1.090317
C14	C18	1.384238
C14	H33	1.083035
C15	H34	1.091564
C15	C21	1.515057
C15	C22	1.512362
C16	C19	1.383197
C16	H35	1.083107
C17	C27	1.345397
C17	C26	1.467617
C18	C19	1.388554
C18	H36	1.082365
C19	H37	1.082367
C20	C24	1.407481
C21	H39	1.090650
C21	H40	1.089728
C21	H38	1.091524
C22	H42	1.090553
C22	H43	1.090248
C22	H41	1.090340
C24	C25	1.364642
C24	H44	1.079631
C25	C28	1.505477
C27	H45	1.087584
C29	H48	1.089373
C29	H47	1.086387
C29	H46	1.090631
C30	H50	1.091300
C30	H51	1.086953
C30	H49	1.091139

Solvation input


CPCM Dielectric	-0.03659716Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1560.13901924	Eh
Nuclear Repulsion	3114.36692131	Eh
Electronic Energy	-4674.50594056	Eh
One Electron Energy	-8333.60415787	Eh
Two Electron Energy	3659.09821732	Eh
Potential Energy	-3114.14441270	Eh
Kinetic Energy	1554.00539345	Eh
Virial Ratio	2.00394698
Dispersion correction	-0.027121750	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.84663	-22.42956	1.41707
y	28.73824	-29.15808	-0.41983
z	16.30569	-15.75219	0.55350
μ [Debye]			4.01146

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.13901924	Eh
Final Single Point Energy	-1560.16614099
CPCM Dielectric	-0.03659716	Eh
Nuclear Repulsion	3114.36692131	Eh
Dispersion correction	-0.027121750	Eh

Report data

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