Fluacrypyrim_CONF90_octanol

Title:	Fluacrypyrim_CONF90_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344717
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_CONF90_octanol
F	-4.719070	-0.841696	-0.035005
F	-3.913962	-0.192713	-1.919363
F	-3.458287	-2.160940	-1.175534
O	0.464451	-1.184189	1.729268
O	-1.226479	2.833203	0.658074
O	3.483843	-2.667654	0.727308
O	0.607874	-0.205729	-1.959917
O	2.001508	-3.795815	-0.503875
N	-0.418145	0.850981	1.214927
N	-2.390846	1.002728	-0.067473
C	2.436887	0.240720	1.290431
C	2.665094	-0.183771	-0.024117
C	1.603268	-0.526831	2.283591
C	3.031370	1.417555	1.736205
C	-2.151557	3.718067	-0.011688
C	3.472215	0.595430	-0.852526
C	2.058777	-1.412661	-0.589170
C	3.844196	2.174817	0.908572
C	4.061948	1.763699	-0.397707
C	-0.477439	-0.456193	1.160120
C	-1.383435	4.996565	-0.269193
C	-3.379428	3.938987	0.847718
C	-1.375129	1.526154	0.585872
C	-1.511159	-1.141489	0.496094
C	-2.437160	-0.327095	-0.095096
C	2.480856	-2.742150	-0.141348
C	1.096738	-1.357249	-1.527311
C	-3.636173	-0.888161	-0.817668
C	3.987773	-3.888210	1.261795
C	-0.372248	-0.283132	-2.990026
H	2.183157	-1.335257	2.729788
H	1.291103	0.134857	3.094474
H	2.842230	1.753780	2.749048
H	-2.440600	3.268615	-0.964345
H	3.649038	0.268996	-1.870133
H	4.292873	3.087212	1.279632
H	4.686570	2.348357	-1.060613
H	-1.072032	5.474525	0.661312
H	-2.016342	5.700616	-0.809988
H	-0.497185	4.813878	-0.877975
H	-4.060541	4.624781	0.342132
H	-3.113758	4.381378	1.809514
H	-3.923911	3.012483	1.030644
H	-1.544269	-2.220463	0.463123
H	0.676226	-2.266473	-1.951004
H	4.392962	-4.533378	0.481295
H	4.788376	-3.607417	1.941366
H	3.222851	-4.431944	1.817363
H	-1.152828	-1.005238	-2.745413
H	0.086303	-0.561848	-3.940924
H	-0.814031	0.705465	-3.084207

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	1.336932
F2	C28	1.332121
F3	C28	1.334046
O4	C13	1.426989
O4	C20	1.319494
O5	C23	1.317455
O5	C15	1.444761
O6	C29	1.424563
O6	C26	1.328945
O7	C27	1.323682
O7	C30	1.423993
O8	C26	1.213017
N9	C20	1.309665
N9	C23	1.329431
N10	C23	1.316251
N10	C25	1.330916
C11	C13	1.506792
C11	C14	1.391785
C11	C12	1.400110
C12	C16	1.394582
C12	C17	1.482254
C13	H32	1.092158
C13	H31	1.090374
C14	C18	1.385319
C14	H33	1.083823
C15	H34	1.092295
C15	C21	1.513564
C15	C22	1.514943
C16	H35	1.083213
C16	C19	1.385459
C17	C26	1.465004
C17	C27	1.344878
C18	H36	1.082341
C18	C19	1.386650
C19	H37	1.082322
C20	C24	1.406818
C21	H39	1.090284
C21	H40	1.090610
C21	H38	1.091447
C22	H42	1.091486
C22	H43	1.090107
C22	H41	1.090800
C24	C25	1.367560
C24	H44	1.079985
C25	C28	1.508157
C27	H45	1.087674
C29	H48	1.090600
C29	H47	1.087027
C29	H46	1.090688
C30	H50	1.091860
C30	H49	1.091136
C30	H51	1.086907

Solvation input


CPCM Dielectric	-0.03541652Eh
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	-1560.13654871	Eh
Nuclear Repulsion	3225.19673305	Eh
Electronic Energy	-4785.33328176	Eh
One Electron Energy	-8554.68073628	Eh
Two Electron Energy	3769.34745453	Eh
Potential Energy	-3114.13861671	Eh
Kinetic Energy	1554.00206800	Eh
Virial Ratio	2.00394754
Dispersion correction	-0.029890499	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.18687	-21.63436	0.55252
y	21.66505	-20.71904	0.94601
z	3.84703	-3.89790	-0.05087
μ [Debye]			2.78764

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1560.13654871	Eh
Final Single Point Energy	-1560.16643921
CPCM Dielectric	-0.03541652	Eh
Nuclear Repulsion	3225.19673305	Eh
Dispersion correction	-0.029890499	Eh

Report data

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