Cyhalothrin_CONF96_gas

Title:	Cyhalothrin_CONF96_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455838
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_CONF96_gas
Cl	1.765678	0.221654	-0.764577
F	4.108650	0.143066	1.110332
F	4.734118	-0.437168	-0.861663
F	4.662793	-1.898494	0.718293
O	-2.118520	-2.170171	-0.445517
O	-2.206488	-2.530782	1.758280
O	-0.513621	2.559574	-0.799974
N	-4.310947	-1.325507	-2.762831
C	0.218275	-4.120486	-0.530230
C	0.713270	-2.708190	-0.461159
C	-0.273160	-3.222986	0.582180
C	-0.663565	-4.515026	-1.691852
C	1.118544	-5.250665	-0.085362
C	2.077628	-2.354872	-0.053538
C	-1.619051	-2.623949	0.718558
C	2.620539	-1.147257	-0.162476
C	-3.281811	-1.357344	-0.361405
C	4.040812	-0.834597	0.206241
C	-2.925027	0.034872	0.098452
C	-3.849763	-1.347672	-1.711203
C	-1.921409	0.722304	-0.566089
C	-3.561041	0.599416	1.193267
C	-1.535335	1.978538	-0.122062
C	-3.179686	1.862039	1.617365
C	-2.166407	2.556122	0.975249
C	-0.235590	3.886353	-0.600564
C	-1.114478	4.863482	-1.046218
C	0.958164	4.226235	0.013376
C	-0.789659	6.198468	-0.865493
C	1.275861	5.566684	0.180809
C	0.403297	6.553844	-0.251175
H	0.274282	-2.036684	-1.189413
H	0.141901	-3.444974	1.558376
H	-1.221547	-3.685921	-2.116616
H	-0.044738	-4.934104	-2.486803
H	-1.377123	-5.284080	-1.391820
H	1.827260	-5.512583	-0.872686
H	1.686425	-5.022318	0.816422
H	0.522416	-6.137540	0.132536
H	2.700773	-3.138664	0.357999
H	-4.019651	-1.799249	0.315693
H	-1.423102	0.293023	-1.426664
H	-4.331258	0.053513	1.721626
H	-3.663509	2.309780	2.474924
H	-1.870320	3.531496	1.336732
H	-2.039338	4.580673	-1.532764
H	1.630758	3.446182	0.346071
H	-1.470830	6.964206	-1.211932
H	2.209283	5.837337	0.655938
H	0.653352	7.597276	-0.115240

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	1.722565
F2	C18	1.333344
F3	C18	1.333807
F4	C18	1.334517
O5	C17	1.421622
O5	C15	1.345531
O6	C15	1.197825
O7	C23	1.356859
O7	C26	1.370185
N8	C20	1.148522
C9	C11	1.511447
C9	C10	1.498122
C9	C13	1.511852
C9	C12	1.510851
C10	C11	1.525325
C10	C14	1.467127
C10	H32	1.083506
C11	H33	1.083749
C11	C15	1.479482
C12	H36	1.091159
C12	H34	1.085902
C12	H35	1.091110
C13	H37	1.091219
C13	H38	1.089883
C13	H39	1.090594
C14	C16	1.328516
C14	H40	1.082591
C16	C18	1.500295
C17	C19	1.508983
C17	H41	1.094600
C17	C20	1.464451
C19	C22	1.386306
C19	C21	1.386155
C21	H42	1.083135
C21	C23	1.387205
C22	C24	1.385463
C22	H43	1.081854
C23	C25	1.391383
C24	C25	1.385929
C24	H44	1.081649
C25	H45	1.081523
C26	C28	1.384735
C26	C27	1.387744
C27	C29	1.385769
C27	H46	1.082624
C28	C30	1.387721
C28	H47	1.082382
C29	H48	1.081836
C29	C31	1.388100
C30	H49	1.081794
C30	C31	1.386529
C31	H50	1.081553

Total SCF energy

	Value	Units
Total Energy	-1928.16156708	Eh
Nuclear Repulsion	3260.64323142	Eh
Electronic Energy	-5188.80479850	Eh
One Electron Energy	-9128.25434524	Eh
Two Electron Energy	3939.44954673	Eh
Potential Energy	-3849.84397288	Eh
Kinetic Energy	1921.68240580	Eh
Virial Ratio	2.00337161
Dispersion correction	-0.027521150	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.40262	24.66760	0.26498
y	-4.96047	4.86421	-0.09626
z	0.01136	0.78321	0.79457
μ [Debye]			2.14299

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16156708	Eh
Final Single Point Energy	-1928.18908824
Nuclear Repulsion	3260.64323142	Eh
Dispersion correction	-0.027521150	Eh

Report data

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