Cyhalothrin_CONF135_water

Title:	Cyhalothrin_CONF135_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456018
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_CONF135_water
Cl	4.620822	-2.047431	1.006280
F	4.286832	-5.225629	-1.198743
F	5.044951	-5.021784	0.804234
F	6.009277	-3.992548	-0.810295
O	-1.781598	-1.704202	-0.046437
O	-0.238462	-0.468022	0.996275
O	-3.292530	3.735209	1.472836
N	-4.960841	-2.457169	0.358464
C	1.200719	-1.199022	-1.752615
C	1.898525	-1.811724	-0.563743
C	0.407106	-1.994207	-0.739199
C	1.088466	0.305021	-1.795205
C	1.347855	-1.817965	-3.120602
C	2.767641	-2.979755	-0.720296
C	-0.519649	-1.302416	0.174481
C	3.933694	-3.170109	-0.113655
C	-2.802927	-1.017678	0.669558
C	4.813414	-4.359353	-0.334162
C	-3.030798	0.379804	0.142698
C	-4.003728	-1.833214	0.484780
C	-3.025440	1.448600	1.024902
C	-3.232297	0.586015	-1.216900
C	-3.247107	2.732001	0.544617
C	-3.443228	1.874536	-1.681764
C	-3.460143	2.953226	-0.809420
C	-2.781906	4.975876	1.174371
C	-3.483694	6.075527	1.646146
C	-1.584352	5.136219	0.488711
C	-2.978335	7.350051	1.430549
C	-1.098121	6.417298	0.270179
C	-1.789132	7.527670	0.737434
H	2.189016	-1.101859	0.201755
H	0.065435	-2.964204	-1.082651
H	1.924159	0.716362	-2.362126
H	0.168683	0.606326	-2.299217
H	1.103370	0.771022	-0.812676
H	0.529829	-1.491222	-3.763743
H	2.282176	-1.498119	-3.583964
H	1.333666	-2.906357	-3.104523
H	2.431719	-3.756473	-1.396710
H	-2.586915	-0.993070	1.742420
H	-2.855909	1.288567	2.082830
H	-3.233694	-0.245895	-1.909851
H	-3.608517	2.045036	-2.736857
H	-3.642025	3.950536	-1.188383
H	-4.414200	5.934540	2.181191
H	-1.028701	4.278342	0.131758
H	-3.525187	8.207282	1.800711
H	-0.165706	6.543550	-0.263983
H	-1.400933	8.522692	0.565945

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	1.728238
F2	C18	1.332375
F3	C18	1.337299
F4	C18	1.338408
O5	C17	1.423755
O5	C15	1.342666
O6	C15	1.204419
O7	C23	1.367509
O7	C26	1.374435
N8	C20	1.149496
C9	C10	1.508560
C9	C12	1.508827
C9	C11	1.512995
C9	C13	1.508684
C10	H32	1.083642
C10	C11	1.512751
C10	C14	1.464298
C11	H33	1.084247
C11	C15	1.473859
C12	H34	1.090405
C12	H35	1.091244
C12	H36	1.087540
C13	H39	1.088603
C13	H38	1.090854
C13	H37	1.090669
C14	C16	1.328129
C14	H40	1.083361
C16	C18	1.495604
C17	H41	1.094669
C17	C20	1.463272
C17	C19	1.510782
C19	C22	1.389831
C19	C21	1.385871
C21	C23	1.388138
C21	H42	1.083311
C22	C24	1.385957
C22	H43	1.082708
C23	C25	1.388431
C24	H44	1.081486
C24	C25	1.387387
C25	H45	1.082276
C26	C27	1.387195
C26	C28	1.389235
C27	C29	1.387905
C27	H46	1.082586
C28	H47	1.082643
C28	C30	1.387566
C29	H48	1.082087
C29	C31	1.387862
C30	C31	1.388794
C30	H49	1.081973
C31	H50	1.081747

Solvation input


CPCM Dielectric	-0.04011825Eh
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	-1928.17580118	Eh
Nuclear Repulsion	3047.99278983	Eh
Electronic Energy	-4976.16859102	Eh
One Electron Energy	-8702.59922016	Eh
Two Electron Energy	3726.43062914	Eh
Potential Energy	-3849.77498800	Eh
Kinetic Energy	1921.59918681	Eh
Virial Ratio	2.00342247
Dispersion correction	-0.024882420	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.36010	34.46965	0.10955
y	42.40205	-40.77721	1.62484
z	-14.76996	12.85867	-1.91129
μ [Debye]			6.38246

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.17580118	Eh
Final Single Point Energy	-1928.2006836
CPCM Dielectric	-0.04011825	Eh
Nuclear Repulsion	3047.99278983	Eh
Dispersion correction	-0.024882420	Eh

Report data

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