Cyhalothrin_CONF204_gas

Title:	Cyhalothrin_CONF204_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455746
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_CONF204_gas
Cl	1.903857	-5.523159	-0.398874
F	4.911121	-4.133962	-2.421172
F	3.480539	-5.667264	-2.919476
F	4.811986	-5.940486	-1.254950
O	0.072586	0.225277	-1.184409
O	-0.548287	-1.033546	0.561352
O	-3.603675	3.222520	2.120024
N	-1.647477	1.203748	-3.844115
C	2.508705	-1.305897	1.101445
C	2.115505	-2.435752	0.193959
C	1.738205	-1.004097	-0.161117
C	1.845542	-1.237200	2.456668
C	3.941543	-0.826319	1.128086
C	3.076442	-3.116336	-0.675161
C	0.308313	-0.634969	-0.176718
C	3.067454	-4.404412	-0.995447
C	-1.251749	0.727232	-1.305899
C	4.075694	-5.039246	-1.906000
C	-1.431471	1.986245	-0.494601
C	-1.455861	0.989036	-2.732462
C	-2.439955	2.055940	0.452104
C	-0.590733	3.072234	-0.707988
C	-2.615493	3.221289	1.186926
C	-0.764549	4.222206	0.041725
C	-1.771012	4.306305	0.991693
C	-4.360748	4.344914	2.308373
C	-4.788466	5.137050	1.249840
C	-4.740141	4.641698	3.608832
C	-5.589239	6.238640	1.507891
C	-5.551751	5.739451	3.849879
C	-5.974023	6.546865	2.804417
H	1.293959	-3.042679	0.556483
H	2.316768	-0.550703	-0.957835
H	0.845758	-1.660987	2.465841
H	2.450028	-1.785050	3.180999
H	1.773961	-0.203550	2.798773
H	3.988842	0.184424	1.535240
H	4.548672	-1.470746	1.765403
H	4.408646	-0.797703	0.144327
H	3.860231	-2.511812	-1.113308
H	-1.980848	-0.026696	-0.993449
H	-3.094587	1.211836	0.629959
H	0.190379	3.023889	-1.455705
H	-0.109761	5.069138	-0.112758
H	-1.896908	5.210888	1.572144
H	-4.506047	4.898615	0.232475
H	-4.403856	4.010047	4.420380
H	-5.920191	6.855085	0.682641
H	-5.848639	5.966669	4.865131
H	-6.601896	7.406000	2.996851

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	1.720887
F2	C18	1.335245
F3	C18	1.332573
F4	C18	1.333501
O5	C15	1.345746
O5	C17	1.421472
O6	C15	1.198906
O7	C23	1.359109
O7	C26	1.366895
N8	C20	1.148299
C9	C13	1.511201
C9	C12	1.510342
C9	C11	1.509575
C9	C10	1.501569
C10	C14	1.463545
C10	H32	1.083846
C10	C11	1.522521
C11	C15	1.476851
C11	H33	1.084002
C12	H36	1.091143
C12	H34	1.085932
C12	H35	1.090962
C13	H38	1.090901
C13	H39	1.089397
C13	H37	1.090694
C14	C16	1.327330
C14	H40	1.082473
C16	C18	1.499556
C17	C19	1.508515
C17	C20	1.464679
C17	H41	1.094357
C19	C21	1.384972
C19	C22	1.389873
C21	H42	1.082907
C21	C23	1.388818
C22	C24	1.383733
C22	H43	1.082383
C23	C25	1.388713
C24	H44	1.081622
C24	C25	1.386535
C25	H45	1.082148
C26	C28	1.386800
C26	C27	1.389573
C27	H46	1.082425
C27	C29	1.386120
C28	C30	1.386317
C28	H47	1.081980
C29	H48	1.081929
C29	C31	1.387098
C30	H49	1.081900
C30	C31	1.386803
C31	H50	1.081373

Total SCF energy

	Value	Units
Total Energy	-1928.16473926	Eh
Nuclear Repulsion	2994.47612629	Eh
Electronic Energy	-4922.64086555	Eh
One Electron Energy	-8595.61701108	Eh
Two Electron Energy	3672.97614553	Eh
Potential Energy	-3849.85860016	Eh
Kinetic Energy	1921.69386090	Eh
Virial Ratio	2.00336728
Dispersion correction	-0.023474681	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.18887	22.56639	0.37753
y	52.11549	-50.49277	1.62273
z	27.84713	-26.11893	1.72820
μ [Debye]			6.10162

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16473926	Eh
Final Single Point Energy	-1928.18821394
Nuclear Repulsion	2994.47612629	Eh
Dispersion correction	-0.023474681	Eh

Report data

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