Cyhalothrin_CONF86_gas

Title:	Cyhalothrin_CONF86_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455829
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_CONF86_gas
Cl	5.006521	-1.730501	-1.404383
F	5.824941	-3.985014	0.474293
F	5.763704	-4.617657	-1.575592
F	4.287845	-5.343640	-0.184758
O	-0.976202	-0.901607	0.999039
O	0.442213	0.411761	-0.128833
O	-3.626801	4.197922	-0.585031
N	-2.919859	-0.494139	3.656090
C	0.663095	-2.202225	-1.885471
C	1.899101	-2.009530	-1.050426
C	0.536019	-1.968512	-0.395107
C	0.307196	-1.115091	-2.870032
C	0.298567	-3.584018	-2.374774
C	2.800215	-3.125215	-0.748970
C	0.038035	-0.683600	0.139995
C	4.122541	-3.106580	-0.867046
C	-1.612845	0.253688	1.520205
C	5.004471	-4.273201	-0.535760
C	-2.569503	0.879652	0.531457
C	-2.338395	-0.190060	2.713492
C	-2.621462	2.259742	0.431046
C	-3.406646	0.081801	-0.237715
C	-3.537896	2.851410	-0.430824
C	-4.292567	0.683057	-1.116869
C	-4.369981	2.063317	-1.212902
C	-3.434610	5.016706	0.494472
C	-2.658954	6.150038	0.307997
C	-4.032292	4.761538	1.722637
C	-2.482137	7.035949	1.360346
C	-3.837262	5.649400	2.768618
C	-3.063767	6.788127	2.594293
H	2.374814	-1.042205	-1.164196
H	0.241562	-2.837106	0.183677
H	0.775534	-1.330267	-3.831524
H	-0.771963	-1.075675	-3.028310
H	0.635662	-0.127920	-2.555680
H	0.466191	-4.364128	-1.633171
H	-0.757337	-3.618831	-2.645941
H	0.878429	-3.841243	-3.262339
H	2.353614	-4.048262	-0.401277
H	-0.870940	0.995931	1.833343
H	-1.949821	2.873344	1.019056
H	-3.375158	-0.996186	-0.150679
H	-4.947029	0.071007	-1.722856
H	-5.071605	2.535735	-1.887439
H	-2.204055	6.333372	-0.656357
H	-4.646977	3.881645	1.863996
H	-1.878165	7.921445	1.213332
H	-4.301544	5.449654	3.725193
H	-2.918288	7.478143	3.414189

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	1.721553
F2	C18	1.332828
F3	C18	1.332792
F4	C18	1.335139
O5	C15	1.346908
O5	C17	1.418321
O6	C15	1.198100
O7	C26	1.368456
O7	C23	1.358226
N8	C20	1.148501
C9	C12	1.509266
C9	C11	1.513920
C9	C10	1.504042
C9	C13	1.510513
C10	H32	1.083958
C10	C11	1.512983
C10	C14	1.465481
C11	C15	1.478283
C11	H33	1.084505
C12	H36	1.086837
C12	H35	1.091416
C12	H34	1.090921
C13	H39	1.090952
C13	H38	1.090723
C13	H37	1.089332
C14	H40	1.082755
C14	C16	1.327718
C16	C18	1.499518
C17	C19	1.511505
C17	C20	1.465356
C17	H41	1.095173
C19	C21	1.384713
C19	C22	1.388885
C21	H42	1.083220
C21	C23	1.390231
C22	H43	1.081953
C22	C24	1.385380
C23	C25	1.387480
C24	C25	1.385761
C24	H44	1.081733
C25	H45	1.081876
C26	C28	1.389505
C26	C27	1.385950
C27	C29	1.386918
C27	H46	1.081907
C28	C30	1.385789
C28	H47	1.082604
C29	H48	1.081896
C29	C31	1.386483
C30	C31	1.387582
C30	H49	1.081893
C31	H50	1.081441

Total SCF energy

	Value	Units
Total Energy	-1928.16496177	Eh
Nuclear Repulsion	3038.15585684	Eh
Electronic Energy	-4966.32081861	Eh
One Electron Energy	-8682.95211207	Eh
Two Electron Energy	3716.63129346	Eh
Potential Energy	-3849.84636112	Eh
Kinetic Energy	1921.68139936	Eh
Virial Ratio	2.00337390
Dispersion correction	-0.024466060	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.93318	45.14507	-0.78811
y	28.44987	-28.08261	0.36725
z	-5.43995	4.28518	-1.15477
μ [Debye]			3.67418

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16496177	Eh
Final Single Point Energy	-1928.18942783
Nuclear Repulsion	3038.15585684	Eh
Dispersion correction	-0.024466060	Eh

Report data

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