Cyfluthrin_CONF368_octanol

Title:	Cyfluthrin_CONF368_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455139
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H18Cl2FNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cyfluthrin_CONF368_octanol
Cl	-3.050866	1.752291	-2.187451
Cl	-5.765999	2.315668	-1.377361
F	3.497438	-3.256813	2.449870
O	0.505362	1.558437	0.048657
O	0.575112	3.440050	-1.149691
O	0.988387	-3.295984	1.383424
N	1.402656	0.538242	-3.050909
C	-1.584158	4.343241	1.006691
C	-2.222778	4.013087	-0.296399
C	-1.270736	3.016372	0.325299
C	-2.400942	4.229395	2.270547
C	-0.555561	5.444135	1.050923
C	-3.655584	3.662881	-0.411920
C	0.009546	2.745170	-0.344619
C	-4.099084	2.705450	-1.213244
C	1.734831	1.140338	-0.524995
C	2.218693	-0.061867	0.243835
C	1.534292	0.813841	-1.943553
C	1.393750	-1.172357	0.404428
C	3.486213	-0.049512	0.804239
C	1.828272	-2.252313	1.148650
C	3.935538	-1.137000	1.541079
C	3.099590	-2.215397	1.715446
C	1.352830	-4.559511	0.992031
C	0.813782	-5.609922	1.722184
C	2.176799	-4.799080	-0.098483
C	1.107908	-6.913795	1.356029
C	2.465764	-6.111600	-0.448827
C	1.937227	-7.172329	0.272264
H	-1.819838	4.541092	-1.157529
H	-1.718109	2.149738	0.798505
H	-1.749921	4.088032	3.134657
H	-2.977969	5.140923	2.437972
H	-3.099418	3.392185	2.245497
H	0.189058	5.251943	1.825409
H	-0.033388	5.582578	0.106451
H	-1.044873	6.389600	1.292553
H	-4.382131	4.227985	0.160527
H	2.485205	1.935353	-0.475757
H	0.403679	-1.205385	-0.035308
H	4.131540	0.810146	0.679103
H	4.918689	-1.135384	1.993135
H	0.172093	-5.404571	2.569853
H	2.588050	-3.983839	-0.681021
H	0.689559	-7.732015	1.927949
H	3.108078	-6.300191	-1.299321
H	2.167284	-8.191706	-0.007954

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C15	1.719405
Cl2	C15	1.719730
F3	C23	1.334994
O4	C14	1.344929
O4	C16	1.419675
O5	C14	1.204518
O6	C21	1.360064
O6	C24	1.372045
N7	C18	1.148704
C8	C12	1.507294
C8	C9	1.488248
C8	C11	1.509115
C8	C10	1.524175
C9	C13	1.479501
C9	H30	1.087518
C9	C10	1.512063
C10	H31	1.084030
C10	C14	1.470191
C11	H32	1.091099
C11	H33	1.091730
C11	H34	1.090604
C12	H37	1.091657
C12	H35	1.091432
C12	H36	1.088053
C13	H38	1.083932
C13	C15	1.324948
C16	H39	1.094319
C16	C17	1.506824
C16	C18	1.469395
C17	C19	1.392663
C17	C20	1.385934
C19	C21	1.381659
C19	H40	1.083835
C20	C22	1.388329
C20	H41	1.082182
C21	C23	1.392433
C22	H42	1.082101
C22	C23	1.375556
C24	C25	1.388186
C24	C26	1.387638
C25	C27	1.385880
C25	H43	1.082810
C26	C28	1.388867
C26	H44	1.083095
C27	H45	1.082401
C27	C29	1.388941
C28	C29	1.387253
C28	H46	1.082346
C29	H47	1.081932

Solvation input


CPCM Dielectric	-0.03373223Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2149.93786903	Eh
Nuclear Repulsion	2888.68310482	Eh
Electronic Energy	-5038.62097385	Eh
One Electron Energy	-8691.25414428	Eh
Two Electron Energy	3652.63317043	Eh
Potential Energy	-4293.41183232	Eh
Kinetic Energy	2143.47396329	Eh
Virial Ratio	2.00301562
Dispersion correction	-0.023848458	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.31606	-12.83122	0.48485
y	6.32547	-5.35890	0.96657
z	16.67276	-14.09200	2.58076
μ [Debye]			7.11234

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93786903	Eh
Final Single Point Energy	-2149.96171749
CPCM Dielectric	-0.03373223	Eh
Nuclear Repulsion	2888.68310482	Eh
Dispersion correction	-0.023848458	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License