Cyfluthrin_beta_CONF57_water

Title:	Cyfluthrin_beta_CONF57_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455661
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_beta_CONF57_water
Cl	-3.392731	4.793084	-1.829522
Cl	-5.028626	5.368038	0.475916
F	2.921156	-3.015528	-2.445862
O	0.899055	1.257744	1.658161
O	0.772236	2.162039	-0.383231
O	0.822358	-3.174023	-0.696981
N	3.219627	0.202058	3.745707
C	-2.196782	1.025479	0.166363
C	-2.159865	2.516039	-0.043605
C	-1.210691	1.880085	0.941362
C	-1.724457	0.151628	-0.968644
C	-3.311132	0.402050	0.969065
C	-3.219955	3.392833	0.469867
C	0.227900	1.813343	0.633208
C	-3.794860	4.378506	-0.206977
C	2.271720	0.968702	1.434356
C	2.467941	-0.120722	0.405879
C	2.785073	0.543969	2.737733
C	1.600599	-1.206571	0.375507
C	3.500878	-0.026230	-0.512937
C	1.746562	-2.175871	-0.598334
C	3.673201	-1.013735	-1.472743
C	2.789525	-2.069034	-1.511955
C	1.208966	-4.479598	-0.520394
C	2.370984	-4.842718	0.145870
C	0.343320	-5.443774	-1.020124
C	2.668037	-6.192041	0.294208
C	0.651172	-6.785258	-0.856443
C	1.816851	-7.167417	-0.204053
H	-1.710259	2.822815	-0.981234
H	-1.441003	1.993249	1.995190
H	-0.958446	0.620164	-1.583578
H	-1.328950	-0.794120	-0.592846
H	-2.567357	-0.081491	-1.621352
H	-3.005798	-0.580886	1.330886
H	-3.596566	0.995019	1.836883
H	-4.197717	0.265289	0.347606
H	-3.563854	3.230656	1.484669
H	2.827072	1.866769	1.141329
H	0.789383	-1.302525	1.087208
H	4.171149	0.823109	-0.494439
H	4.471450	-0.949350	-2.200315
H	3.041270	-4.098183	0.556871
H	-0.561621	-5.142507	-1.532536
H	3.575877	-6.476159	0.810123
H	-0.023324	-7.534754	-1.249038
H	2.057488	-8.215309	-0.084564

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	1.722276
Cl2	C15	1.722700
F3	C23	1.336174
O4	C16	1.420508
O4	C14	1.345239
O5	C14	1.204591
O6	C21	1.363888
O6	C24	1.373017
N7	C18	1.149675
C8	C9	1.505729
C8	C10	1.517679
C8	C11	1.508293
C8	C12	1.508234
C9	C13	1.468405
C9	H30	1.084161
C9	C10	1.508486
C10	H31	1.084621
C10	C14	1.472738
C11	H33	1.091828
C11	H32	1.088321
C11	H34	1.091262
C12	H36	1.089125
C12	H35	1.091012
C12	H37	1.091306
C13	H38	1.083693
C13	C15	1.326720
C16	C17	1.510997
C16	C18	1.463804
C16	H39	1.095812
C17	C20	1.385680
C17	C19	1.390062
C19	H40	1.083419
C19	C21	1.381743
C20	C22	1.387836
C20	H41	1.082119
C21	C23	1.390643
C22	H42	1.081993
C22	C23	1.376981
C24	C25	1.387822
C24	C26	1.388779
C25	C27	1.389574
C25	H43	1.082838
C26	H44	1.082703
C26	C28	1.386053
C27	C29	1.387134
C27	H45	1.082157
C28	H46	1.082044
C28	C29	1.389412
C29	H47	1.081786

Solvation input


CPCM Dielectric	-0.03935731Eh
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	-2149.92474449	Eh
Nuclear Repulsion	2909.26266653	Eh
Electronic Energy	-5059.18741103	Eh
One Electron Energy	-8731.67642536	Eh
Two Electron Energy	3672.48901433	Eh
Potential Energy	-4293.37486498	Eh
Kinetic Energy	2143.45012049	Eh
Virial Ratio	2.00302066
Dispersion correction	-0.025197398	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.05920	-7.26426	-0.20505
y	-31.79771	31.17921	-0.61850
z	5.10226	-5.19994	-0.09768
μ [Debye]			1.67476

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92474449	Eh
Final Single Point Energy	-2149.94994189
CPCM Dielectric	-0.03935731	Eh
Nuclear Repulsion	2909.26266653	Eh
Dispersion correction	-0.025197398	Eh

Report data

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