Cyfluthrin_CONF131_water

Title:	Cyfluthrin_CONF131_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455209
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_CONF131_water
Cl	-5.170206	2.971425	-2.313484
Cl	-5.431263	5.392824	-0.768410
F	4.722066	-2.219051	-1.305326
O	-0.183787	0.980628	1.085605
O	-1.098219	0.235598	-0.813601
O	2.896238	-3.981732	-0.469368
N	0.774472	-0.304575	3.964912
C	-0.739246	3.287513	-1.588651
C	-2.180603	2.987469	-1.297509
C	-1.113520	2.581639	-0.298459
C	-0.209786	4.693215	-1.436871
C	-0.080691	2.534479	-2.717711
C	-3.128156	4.037860	-0.906535
C	-0.827341	1.155138	-0.083789
C	-4.397441	4.115094	-1.285111
C	0.202598	-0.341552	1.413897
C	1.414673	-0.815878	0.643149
C	0.514676	-0.303514	2.844452
C	1.567424	-2.178429	0.434025
C	2.377486	0.077529	0.192903
C	2.695820	-2.659557	-0.211033
C	3.491398	-0.397026	-0.481685
C	3.643869	-1.754443	-0.667569
C	2.694297	-4.899624	0.536579
C	2.992759	-4.624998	1.864908
C	2.217830	-6.145331	0.155843
C	2.794958	-5.614594	2.818019
C	2.036999	-7.127396	1.119256
C	2.317505	-6.866042	2.453431
H	-2.594126	2.168894	-1.875601
H	-1.029048	3.193615	0.592001
H	-0.604326	5.209113	-0.562853
H	0.876609	4.672815	-1.340287
H	-0.452564	5.287766	-2.319038
H	-0.530137	1.563161	-2.911556
H	-0.162201	3.119499	-3.635093
H	0.981385	2.385162	-2.515556
H	-2.770355	4.819209	-0.246809
H	-0.627062	-1.043856	1.280458
H	0.807040	-2.869783	0.778478
H	2.275653	1.142118	0.354041
H	4.248778	0.283751	-0.847119
H	3.377295	-3.658105	2.163925
H	1.992509	-6.344165	-0.884123
H	3.023861	-5.401230	3.853849
H	1.664992	-8.099066	0.822203
H	2.167780	-7.631801	3.202567

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	1.721248
Cl2	C15	1.722893
F3	C23	1.336078
O4	C14	1.346142
O4	C16	1.416061
O5	C14	1.204805
O6	C24	1.376675
O6	C21	1.362003
N7	C18	1.150185
C8	C9	1.500766
C8	C11	1.509756
C8	C12	1.508486
C8	C10	1.517542
C9	C13	1.467664
C9	C10	1.517058
C9	H30	1.084093
C10	C14	1.470676
C10	H31	1.083775
C11	H34	1.091169
C11	H32	1.088908
C11	H33	1.090871
C12	H35	1.087675
C12	H36	1.091092
C12	H37	1.091406
C13	C15	1.326789
C13	H38	1.083405
C16	C18	1.464694
C16	H39	1.095159
C16	C17	1.512668
C17	C19	1.386943
C17	C20	1.388491
C19	H40	1.083883
C19	C21	1.385951
C20	C22	1.386027
C20	H41	1.081520
C21	C23	1.387967
C22	C23	1.378543
C22	H42	1.081954
C24	C26	1.386999
C24	C25	1.388869
C25	H43	1.082664
C25	C27	1.388109
C26	C28	1.387558
C26	H44	1.082513
C27	H45	1.082065
C27	C29	1.388167
C28	C29	1.388169
C28	H46	1.082022
C29	H47	1.081670

Solvation input


CPCM Dielectric	-0.03978324Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2149.92489565	Eh
Nuclear Repulsion	2839.89070424	Eh
Electronic Energy	-4989.81559989	Eh
One Electron Energy	-8592.72314299	Eh
Two Electron Energy	3602.90754310	Eh
Potential Energy	-4293.36603815	Eh
Kinetic Energy	2143.44114250	Eh
Virial Ratio	2.00302493
Dispersion correction	-0.023683886	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.27118	-21.82938	0.44180
y	-9.89224	10.88516	0.99292
z	2.86966	-3.25622	-0.38657
μ [Debye]			2.93191

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92489565	Eh
Final Single Point Energy	-2149.94857954
CPCM Dielectric	-0.03978324	Eh
Nuclear Repulsion	2839.89070424	Eh
Dispersion correction	-0.023683886	Eh

Report data

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