Cyhalothrin_CONF342_gas

Title:	Cyhalothrin_CONF342_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455781
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_CONF342_gas
Cl	2.007223	-2.695336	-2.140210
F	4.953703	-2.042192	-2.258749
F	4.637019	-4.132906	-1.868812
F	5.433007	-2.857847	-0.326779
O	-1.180386	-0.353137	-1.057609
O	-1.475771	-1.921583	0.512116
O	-3.066785	3.836951	1.110169
N	-2.836015	0.360030	-3.837608
C	1.206413	-0.733266	1.621261
C	1.485111	-1.993669	0.870248
C	0.675431	-0.911701	0.206530
C	0.276502	-0.772294	2.808399
C	2.309904	0.289034	1.756863
C	2.844132	-2.312185	0.381489
C	-0.756758	-1.148434	-0.056646
C	3.162794	-2.613678	-0.869864
C	-2.566847	-0.380799	-1.346333
C	4.559263	-2.916185	-1.332491
C	-3.348358	0.539358	-0.435944
C	-2.697373	0.041868	-2.743058
C	-2.804413	1.759749	-0.061679
C	-4.617803	0.175965	-0.013408
C	-3.542210	2.614104	0.745130
C	-5.351389	1.046849	0.777363
C	-4.818037	2.264501	1.165267
C	-1.766541	3.945677	1.517684
C	-1.002023	4.972466	0.985483
C	-1.235007	3.091289	2.476053
C	0.302548	5.149245	1.422750
C	0.069619	3.279822	2.904280
C	0.844477	4.304973	2.380018
H	0.910488	-2.860864	1.187913
H	1.175927	-0.314661	-0.546474
H	-0.247776	0.178830	2.915726
H	-0.469943	-1.559506	2.742617
H	0.853971	-0.935716	3.719822
H	2.976410	0.303770	0.893921
H	1.887895	1.289327	1.862551
H	2.916711	0.086350	2.641577
H	3.640411	-2.311242	1.117014
H	-2.961782	-1.398912	-1.264281
H	-1.817996	2.051893	-0.400250
H	-5.033627	-0.782323	-0.297052
H	-6.342291	0.768430	1.109438
H	-5.380367	2.946201	1.789424
H	-1.431989	5.626792	0.238675
H	-1.839826	2.296571	2.894720
H	0.898325	5.950617	1.006465
H	0.478693	2.625339	3.663289
H	1.860666	4.448601	2.721417

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	1.719241
F2	C18	1.333192
F3	C18	1.331952
F4	C18	1.333525
O5	C17	1.416475
O5	C15	1.346805
O6	C15	1.199262
O7	C26	1.366940
O7	C23	1.361851
N8	C20	1.148254
C9	C12	1.508494
C9	C13	1.510357
C9	C11	1.521593
C9	C10	1.493422
C10	C11	1.505576
C10	C14	1.478944
C10	H32	1.087718
C11	H33	1.083498
C11	C15	1.475286
C12	H36	1.091269
C12	H34	1.091340
C12	H35	1.086835
C13	H38	1.090801
C13	H39	1.091794
C13	H37	1.090466
C14	H40	1.084001
C14	C16	1.326020
C16	C18	1.501885
C17	C20	1.465102
C17	H41	1.095107
C17	C19	1.512037
C19	C22	1.386392
C19	C21	1.387553
C21	H42	1.083050
C21	C23	1.387519
C22	H43	1.082441
C22	C24	1.386328
C23	C25	1.387974
C24	H44	1.081516
C24	C25	1.384778
C25	H45	1.081897
C26	C28	1.389596
C26	C27	1.386370
C27	H46	1.082005
C27	C29	1.387213
C28	C30	1.385991
C28	H47	1.082896
C29	H48	1.081869
C29	C31	1.386667
C30	C31	1.387873
C30	H49	1.082490
C31	H50	1.081583

Total SCF energy

	Value	Units
Total Energy	-1928.16120517	Eh
Nuclear Repulsion	3221.36134186	Eh
Electronic Energy	-5149.52254703	Eh
One Electron Energy	-9049.24887491	Eh
Two Electron Energy	3899.72632787	Eh
Potential Energy	-3849.85115622	Eh
Kinetic Energy	1921.68995105	Eh
Virial Ratio	2.00336748
Dispersion correction	-0.028266483	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.63584	24.77161	0.13577
y	28.73447	-28.32023	0.41424
z	33.09726	-30.86516	2.23211
μ [Debye]			5.78075

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16120517	Eh
Final Single Point Energy	-1928.18947165
Nuclear Repulsion	3221.36134186	Eh
Dispersion correction	-0.028266483	Eh

Report data

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