Cyfluthrin_CONF27_water

Title:	Cyfluthrin_CONF27_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455245
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_CONF27_water
Cl	-4.616322	2.923911	1.296110
Cl	-5.065675	4.680410	-0.947715
F	4.476643	-3.466959	-1.358622
O	1.180701	1.655963	-0.357762
O	-0.160068	0.447302	0.968069
O	3.003721	-3.490874	0.870891
N	3.914846	3.390389	0.328752
C	-2.059882	0.449850	-1.498697
C	-2.482173	1.550063	-0.573586
C	-1.030342	1.456865	-1.020829
C	-2.410404	0.520955	-2.965316
C	-2.072313	-0.961683	-0.963551
C	-3.271347	2.698298	-1.033404
C	-0.005387	1.115645	-0.023577
C	-4.190605	3.335960	-0.320060
C	2.298329	1.344413	0.475445
C	2.959265	0.073334	0.010978
C	3.195373	2.495222	0.377396
C	2.709227	-1.101806	0.704487
C	3.737006	0.053722	-1.141314
C	3.210914	-2.304850	0.233906
C	4.267326	-1.140508	-1.598555
C	3.988609	-2.305913	-0.914922
C	1.731097	-3.801126	1.297008
C	1.627597	-4.530536	2.471775
C	0.599313	-3.447777	0.573052
C	0.373508	-4.913219	2.925712
C	-0.648050	-3.830658	1.045488
C	-0.768851	-4.560728	2.220060
H	-2.658641	1.235183	0.448546
H	-0.715356	2.176162	-1.767409
H	-1.769950	-0.154779	-3.533820
H	-3.444006	0.209001	-3.123960
H	-2.289480	1.516901	-3.388815
H	-1.255382	-1.546026	-1.390763
H	-2.002397	-1.016129	0.119497
H	-3.006860	-1.444646	-1.253151
H	-3.089882	3.068441	-2.035386
H	1.998706	1.260365	1.523972
H	2.115684	-1.086375	1.609959
H	3.940460	0.964822	-1.689702
H	4.880529	-1.171842	-2.489225
H	2.519958	-4.798265	3.022923
H	0.676851	-2.888758	-0.350964
H	0.292961	-5.483383	3.841721
H	-1.531063	-3.557547	0.482368
H	-1.745312	-4.854376	2.580878

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	1.721344
Cl2	C15	1.722569
F3	C23	1.335318
O4	C14	1.345521
O4	C16	1.428422
O5	C14	1.205807
O6	C24	1.377463
O6	C21	1.362106
N7	C18	1.149492
C8	C10	1.517363
C8	C11	1.509600
C8	C9	1.498208
C8	C12	1.509623
C9	C10	1.522014
C9	H30	1.083995
C9	C13	1.467199
C10	C14	1.470196
C10	H31	1.083506
C11	H34	1.088982
C11	H33	1.091245
C11	H32	1.090869
C12	H36	1.086667
C12	H35	1.091487
C12	H37	1.091100
C13	H38	1.083468
C13	C15	1.326841
C16	C18	1.462417
C16	H39	1.093731
C16	C17	1.506057
C17	C20	1.390339
C17	C19	1.387237
C19	H40	1.082779
C19	C21	1.385803
C20	H41	1.082694
C20	C22	1.384375
C21	C23	1.387305
C22	H42	1.081801
C22	C23	1.379567
C24	C25	1.386661
C24	C26	1.389209
C25	H43	1.082475
C25	C27	1.387532
C26	H44	1.082737
C26	C28	1.387699
C27	H45	1.081965
C27	C29	1.388229
C28	C29	1.388242
C28	H46	1.082315
C29	H47	1.081617

Solvation input


CPCM Dielectric	-0.03739675Eh
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	-2149.92510978	Eh
Nuclear Repulsion	2942.39291964	Eh
Electronic Energy	-5092.31802941	Eh
One Electron Energy	-8797.54700568	Eh
Two Electron Energy	3705.22897626	Eh
Potential Energy	-4293.38140392	Eh
Kinetic Energy	2143.45629414	Eh
Virial Ratio	2.00301794
Dispersion correction	-0.025548628	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.43364	-3.55933	-1.12569
y	-23.40311	22.37237	-1.03074
z	-6.45186	5.18809	-1.26377
μ [Debye]			5.03682

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92510978	Eh
Final Single Point Energy	-2149.95065841
CPCM Dielectric	-0.03739675	Eh
Nuclear Repulsion	2942.39291964	Eh
Dispersion correction	-0.025548628	Eh

Report data

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