Cyhalothrin_CONF45_water

Title:	Cyhalothrin_CONF45_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456061
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H19ClF3NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
Cyhalothrin_CONF45_water
Cl	2.968789	-4.602294	-0.128169
F	5.246815	-1.917481	-1.762965
F	4.727226	-3.887534	-2.452175
F	5.790574	-3.648108	-0.606125
O	-1.310069	-0.090699	-1.276758
O	-1.439930	-1.857321	0.089561
O	-3.529118	3.624535	1.562938
N	-3.167536	1.162668	-3.699843
C	1.241191	-0.647412	1.192927
C	1.566104	-1.800206	0.282506
C	0.640186	-0.693496	-0.194930
C	0.392147	-0.934053	2.407535
C	2.256595	0.441470	1.437269
C	2.859813	-1.917468	-0.393914
C	-0.786989	-0.978515	-0.413376
C	3.523884	-3.043656	-0.628592
C	-2.716396	-0.147392	-1.484671
C	4.825185	-3.116094	-1.363662
C	-3.473884	0.495745	-0.347833
C	-2.950069	0.582209	-2.731176
C	-3.114051	1.774928	0.062301
C	-4.509353	-0.186400	0.270586
C	-3.796382	2.361405	1.117258
C	-5.197129	0.424818	1.310882
C	-4.841113	1.690150	1.743798
C	-2.265597	4.152596	1.429027
C	-1.136461	3.454187	1.839108
C	-2.163939	5.440305	0.926086
C	0.106085	4.061026	1.732861
C	-0.914600	6.039337	0.837243
C	0.223820	5.351772	1.232956
H	1.075356	-2.731579	0.540648
H	1.068749	0.010994	-0.898166
H	1.039648	-1.079335	3.273124
H	-0.262811	-0.088074	2.625670
H	-0.222507	-1.824995	2.309114
H	2.803282	0.730584	0.541280
H	1.756169	1.334554	1.815145
H	2.980085	0.124288	2.189657
H	3.306688	-0.999109	-0.755498
H	-3.058718	-1.175344	-1.638529
H	-2.315149	2.305018	-0.442448
H	-4.777840	-1.182648	-0.055639
H	-6.009094	-0.095919	1.799989
H	-5.370120	2.162300	2.561705
H	-1.218488	2.451065	2.239921
H	-3.054035	5.971129	0.613221
H	0.987487	3.519646	2.050749
H	-0.835084	7.045975	0.448647
H	1.196520	5.818781	1.156303

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	C16	1.728556
F2	C18	1.331874
F3	C18	1.337750
F4	C18	1.337489
O5	C17	1.422743
O5	C15	1.344343
O6	C15	1.204814
O7	C23	1.365854
O7	C26	1.375960
N8	C20	1.150018
C9	C12	1.509408
C9	C11	1.513102
C9	C13	1.508778
C9	C10	1.504450
C10	C14	1.464574
C10	H32	1.083940
C10	C11	1.519894
C11	H33	1.083750
C11	C15	1.471660
C12	H35	1.091894
C12	H34	1.090692
C12	H36	1.086860
C13	H38	1.091245
C13	H39	1.090931
C13	H37	1.088692
C14	C16	1.328293
C14	H40	1.083431
C16	C18	1.496315
C17	C19	1.509905
C17	C20	1.463112
C17	H41	1.094323
C19	C22	1.385626
C19	C21	1.390683
C21	C23	1.386530
C21	H42	1.083518
C22	H43	1.082136
C22	C24	1.388826
C23	C25	1.390898
C24	C25	1.383918
C24	H44	1.081517
C25	H45	1.082472
C26	C27	1.389565
C26	C28	1.386174
C27	H46	1.083344
C27	C29	1.386890
C28	C30	1.388373
C28	H47	1.082557
C29	C31	1.389169
C29	H48	1.082134
C30	H49	1.081966
C30	C31	1.387564
C31	H50	1.081720

Solvation input


CPCM Dielectric	-0.04069963Eh
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	-1928.17598541	Eh
Nuclear Repulsion	3140.81317471	Eh
Electronic Energy	-5068.98916011	Eh
One Electron Energy	-8887.74571555	Eh
Two Electron Energy	3818.75655544	Eh
Potential Energy	-3849.76879383	Eh
Kinetic Energy	1921.59280842	Eh
Virial Ratio	2.00342590
Dispersion correction	-0.026330606	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.11817	29.32586	0.20769
y	35.98550	-34.99594	0.98956
z	23.68234	-21.71647	1.96586
μ [Debye]			5.61902

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.17598541	Eh
Final Single Point Energy	-1928.20231601
CPCM Dielectric	-0.04069963	Eh
Nuclear Repulsion	3140.81317471	Eh
Dispersion correction	-0.026330606	Eh

Report data

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