Cyhalothrin_CONF123_water

Title:	Cyhalothrin_CONF123_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456014
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_CONF123_water
Cl	4.737380	-2.980457	1.052276
F	3.992732	-5.680544	-1.633460
F	4.489193	-5.912363	0.447023
F	5.883357	-4.970119	-0.884365
O	-1.263079	-1.303714	-0.190415
O	0.417847	-0.294231	0.883255
O	-2.766997	4.089765	1.760835
N	-4.485359	-1.775305	0.260035
C	1.858205	-1.038447	-1.829526
C	2.355987	-1.913774	-0.711226
C	0.866575	-1.773164	-0.953222
C	2.052927	0.450972	-1.681998
C	1.947314	-1.504484	-3.261823
C	2.969435	-3.215893	-0.973976
C	0.038921	-1.045087	0.020924
C	3.975781	-3.751642	-0.293747
C	-2.190475	-0.571000	0.595162
C	4.581243	-5.083282	-0.598260
C	-2.300191	0.874743	0.165243
C	-3.469781	-1.252938	0.398209
C	-2.490314	1.846840	1.134553
C	-2.247776	1.216361	-1.180489
C	-2.623004	3.175193	0.754544
C	-2.364746	2.549634	-1.541363
C	-2.550579	3.536447	-0.584658
C	-3.523373	5.219077	1.547983
C	-4.789101	5.149437	0.979252
C	-3.001681	6.428756	1.979155
C	-5.529722	6.313283	0.836286
C	-3.759419	7.583925	1.840558
C	-5.020837	7.532846	1.264290
H	2.734580	-1.374980	0.149518
H	0.370798	-2.611830	-1.428152
H	1.223563	0.996032	-2.134452
H	2.149413	0.775390	-0.649537
H	2.963341	0.749297	-2.201324
H	1.687055	-2.553996	-3.389904
H	1.262872	-0.922967	-3.880755
H	2.955409	-1.353835	-3.650323
H	2.563827	-3.796415	-1.793575
H	-1.946913	-0.634365	1.660811
H	-2.532756	1.576381	2.182900
H	-2.111076	0.461525	-1.943673
H	-2.309204	2.829911	-2.584458
H	-2.632561	4.571800	-0.888633
H	-5.199071	4.201619	0.654245
H	-2.014787	6.465554	2.422640
H	-6.515296	6.261814	0.392836
H	-3.353466	8.528156	2.178493
H	-5.605377	8.435887	1.151202

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	1.728160
F2	C18	1.332181
F3	C18	1.337335
F4	C18	1.337970
O5	C15	1.344156
O5	C17	1.419177
O6	C15	1.204568
O7	C26	1.375775
O7	C23	1.367405
N8	C20	1.150373
C9	C13	1.508842
C9	C12	1.509321
C9	C11	1.513621
C9	C10	1.504852
C10	C11	1.515481
C10	C14	1.463171
C10	H32	1.083749
C11	H33	1.083842
C11	C15	1.471077
C12	H35	1.086523
C12	H36	1.089748
C12	H34	1.090711
C13	H39	1.090818
C13	H38	1.090734
C13	H37	1.088859
C14	H40	1.083174
C14	C16	1.327581
C16	C18	1.494181
C17	H41	1.094964
C17	C20	1.463029
C17	C19	1.512297
C19	C22	1.389404
C19	C21	1.385886
C21	H42	1.083504
C21	C23	1.387997
C22	H43	1.082088
C22	C24	1.386192
C23	C25	1.388961
C24	H44	1.081521
C24	C25	1.386946
C25	H45	1.082163
C26	C28	1.386144
C26	C27	1.389378
C27	H46	1.082619
C27	C29	1.386902
C28	H47	1.082586
C28	C30	1.388449
C29	C31	1.389059
C29	H48	1.081967
C30	C31	1.387757
C30	H49	1.081929
C31	H50	1.081646

Solvation input


CPCM Dielectric	-0.04041619Eh
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	-1928.17560987	Eh
Nuclear Repulsion	3009.73668069	Eh
Electronic Energy	-4937.91229057	Eh
One Electron Energy	-8626.22702588	Eh
Two Electron Energy	3688.31473532	Eh
Potential Energy	-3849.79150923	Eh
Kinetic Energy	1921.61589936	Eh
Virial Ratio	2.00341364
Dispersion correction	-0.024499016	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.07710	34.97200	-0.10510
y	50.06663	-48.16404	1.90259
z	-12.41446	10.53694	-1.87751
μ [Debye]			6.79946

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.17560987	Eh
Final Single Point Energy	-1928.20010889
CPCM Dielectric	-0.04041619	Eh
Nuclear Repulsion	3009.73668069	Eh
Dispersion correction	-0.024499016	Eh

Report data

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