Cyhalothrin_CONF58_water

Title:	Cyhalothrin_CONF58_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456072
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_CONF58_water
Cl	3.204474	-4.421550	1.290829
F	4.246002	-5.747166	-1.173135
F	5.761088	-4.466792	-0.356329
F	4.804337	-3.947230	-2.212977
O	-1.349800	-0.743452	-1.505045
O	-1.053831	-1.697500	0.494903
O	-1.616472	3.709733	0.733578
N	-3.878385	0.050918	-3.469075
C	1.804233	-0.378519	-0.066359
C	1.867407	-1.884420	-0.031126
C	0.835865	-1.193046	-0.896523
C	1.332117	0.326564	1.181555
C	2.839444	0.408770	-0.830698
C	2.927300	-2.630221	-0.711469
C	-0.587828	-1.266424	-0.528527
C	3.540650	-3.714154	-0.249871
C	-2.730851	-0.590206	-1.210313
C	4.590544	-4.465374	-1.004556
C	-2.984786	0.489270	-0.181782
C	-3.356635	-0.232101	-2.483829
C	-2.226598	1.652637	-0.203557
C	-3.981374	0.313687	0.766392
C	-2.454111	2.629020	0.753636
C	-4.210526	1.310648	1.704360
C	-3.447399	2.467484	1.713321
C	-2.092730	4.960303	1.045624
C	-3.314567	5.423455	0.572383
C	-1.268941	5.776354	1.807482
C	-3.710313	6.717624	0.879142
C	-1.672759	7.072513	2.095691
C	-2.895367	7.546712	1.639608
H	1.484575	-2.329663	0.879917
H	1.026071	-1.175006	-1.963808
H	0.657497	-0.272149	1.789631
H	2.192141	0.580153	1.802964
H	0.823917	1.258930	0.927152
H	2.459489	1.408957	-1.043871
H	3.748282	0.518713	-0.237067
H	3.108875	-0.047217	-1.782222
H	3.224553	-2.275884	-1.691119
H	-3.176101	-1.535331	-0.882350
H	-1.452125	1.806861	-0.945241
H	-4.566998	-0.596420	0.780428
H	-4.980793	1.178280	2.452040
H	-3.622958	3.224337	2.466910
H	-3.952834	4.790544	-0.031899
H	-0.317930	5.401655	2.164958
H	-4.662790	7.079148	0.513821
H	-1.027521	7.710082	2.686333
H	-3.209723	8.555596	1.871391

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	1.728346
F2	C18	1.337953
F3	C18	1.338048
F4	C18	1.332089
O5	C17	1.420441
O5	C15	1.344503
O6	C15	1.204323
O7	C26	1.374089
O7	C23	1.367473
N8	C20	1.150231
C9	C13	1.508542
C9	C12	1.509081
C9	C10	1.507637
C9	C11	1.513395
C10	H32	1.083882
C10	C11	1.513601
C10	C14	1.463714
C11	H33	1.084251
C11	C15	1.472314
C12	H36	1.091922
C12	H34	1.087808
C12	H35	1.090916
C13	H38	1.091087
C13	H39	1.088997
C13	H37	1.090955
C14	H40	1.083341
C14	C16	1.328225
C16	C18	1.495379
C17	C20	1.463451
C17	H41	1.095020
C17	C19	1.512490
C19	C21	1.388793
C19	C22	1.386741
C21	H42	1.083369
C21	C23	1.386111
C22	C24	1.387885
C22	H43	1.082334
C23	C25	1.390579
C24	C25	1.385898
C24	H44	1.081600
C25	H45	1.082379
C26	C28	1.387442
C26	C27	1.389731
C27	C29	1.387656
C27	H46	1.083106
C28	C30	1.387862
C28	H47	1.082871
C29	H48	1.082299
C29	C31	1.389184
C30	C31	1.388397
C30	H49	1.082444
C31	H50	1.081846

Solvation input


CPCM Dielectric	-0.03990623Eh
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	-1928.17600443	Eh
Nuclear Repulsion	3065.51395594	Eh
Electronic Energy	-4993.68996037	Eh
One Electron Energy	-8737.76224932	Eh
Two Electron Energy	3744.07228895	Eh
Potential Energy	-3849.76052308	Eh
Kinetic Energy	1921.58451866	Eh
Virial Ratio	2.00343023
Dispersion correction	-0.025298682	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.88028	29.64745	-0.23283
y	52.17455	-50.28088	1.89367
z	10.84580	-9.75710	1.08870
μ [Debye]			5.58356

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.17600443	Eh
Final Single Point Energy	-1928.20130311
CPCM Dielectric	-0.03990623	Eh
Nuclear Repulsion	3065.51395594	Eh
Dispersion correction	-0.025298682	Eh

Report data

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