Cyhalothrin_CONF45_gas

Title:	Cyhalothrin_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455802
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_CONF45_gas
Cl	2.622729	-4.749299	-0.317646
F	5.464367	-2.282711	-1.258622
F	4.789746	-4.020627	-2.336699
F	5.559771	-4.226995	-0.341823
O	-1.228033	0.059560	-1.346816
O	-1.377178	-1.857605	-0.200361
O	-3.478895	3.490893	1.864708
N	-3.114704	1.544479	-3.625727
C	1.245949	-0.644133	1.073471
C	1.557956	-1.834206	0.207173
C	0.716343	-0.700847	-0.342428
C	0.322952	-0.859605	2.248321
C	2.299582	0.404157	1.342619
C	2.897201	-2.069870	-0.339845
C	-0.721250	-0.936796	-0.599810
C	3.440444	-3.258010	-0.582890
C	-2.637791	0.042587	-1.542114
C	4.823906	-3.446430	-1.133581
C	-3.371020	0.553889	-0.325329
C	-2.886325	0.889199	-2.710713
C	-3.052221	1.810389	0.179914
C	-4.335904	-0.230443	0.282281
C	-3.709147	2.273244	1.310565
C	-5.000890	0.254356	1.400577
C	-4.689972	1.495880	1.920617
C	-2.319970	4.162115	1.583120
C	-1.084596	3.631483	1.932093
C	-2.412968	5.409638	0.988243
C	0.063902	4.362905	1.674693
C	-1.256258	6.136147	0.744403
C	-0.016228	5.615142	1.080934
H	0.991531	-2.726394	0.447250
H	1.192265	-0.020727	-1.040050
H	0.910615	-1.107241	3.133388
H	-0.239165	0.050446	2.468460
H	-0.392965	-1.661978	2.090215
H	2.915173	0.633272	0.473394
H	1.823629	1.337454	1.649151
H	2.963334	0.088914	2.149153
H	3.504992	-1.201872	-0.562603
H	-2.982423	-0.968544	-1.781355
H	-2.305294	2.421048	-0.312696
H	-4.562844	-1.215019	-0.104346
H	-5.759078	-0.349460	1.880407
H	-5.198822	1.875408	2.796868
H	-1.024537	2.659246	2.405720
H	-3.385033	5.806265	0.725826
H	1.028289	3.954490	1.948333
H	-1.328003	7.111986	0.282967
H	0.883468	6.182879	0.886014

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	1.721324
F2	C18	1.334192
F3	C18	1.333552
F4	C18	1.333289
O5	C17	1.423323
O5	C15	1.344460
O6	C15	1.199037
O7	C23	1.357483
O7	C26	1.368553
N8	C20	1.148390
C9	C11	1.512769
C9	C13	1.510462
C9	C10	1.504691
C9	C12	1.509511
C10	C11	1.514885
C10	C14	1.465723
C10	H32	1.083731
C11	H33	1.084316
C11	C15	1.479389
C12	H36	1.086893
C12	H34	1.090878
C12	H35	1.092076
C13	H38	1.091575
C13	H39	1.091074
C13	H37	1.089494
C14	C16	1.328857
C14	H40	1.082798
C16	C18	1.500910
C17	C19	1.509841
C17	H41	1.094712
C17	C20	1.464290
C19	C22	1.383968
C19	C21	1.391293
C21	C23	1.387140
C21	H42	1.083268
C22	H43	1.081837
C22	C24	1.388460
C23	C25	1.392292
C24	C25	1.381482
C24	H44	1.081517
C25	H45	1.082028
C26	C27	1.389065
C26	C28	1.385222
C27	H46	1.083132
C27	C29	1.385742
C28	H47	1.082167
C28	C30	1.387534
C29	H48	1.082462
C29	C31	1.388189
C30	H49	1.081819
C30	C31	1.386497
C31	H50	1.081560

Total SCF energy

	Value	Units
Total Energy	-1928.16461387	Eh
Nuclear Repulsion	3138.04143853	Eh
Electronic Energy	-5066.20605241	Eh
One Electron Energy	-8882.48319953	Eh
Two Electron Energy	3816.27714713	Eh
Potential Energy	-3849.82471395	Eh
Kinetic Energy	1921.66010008	Eh
Virial Ratio	2.00338484
Dispersion correction	-0.026266080	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.55603	28.57697	0.02094
y	38.22268	-37.43857	0.78411
z	21.99748	-20.40587	1.59161
μ [Debye]			4.51017

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16461387	Eh
Final Single Point Energy	-1928.19087995
Nuclear Repulsion	3138.04143853	Eh
Dispersion correction	-0.026266080	Eh

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