Cyhalothrin_gamma_CONF116_gas

Title:	Cyhalothrin_gamma_CONF116_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456096
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_gamma_CONF116_gas
Cl	-1.946847	2.417896	2.652637
F	-1.686621	-0.528623	0.140554
F	-3.310046	-0.067223	1.477847
F	-1.362742	-0.485043	2.272361
O	1.527383	2.033447	-0.200686
O	2.817873	3.772268	0.360645
O	0.659857	-3.079106	-1.477753
N	3.833235	1.228798	-2.486380
C	-0.362120	4.217868	-1.272536
C	-0.901082	3.592951	-0.023551
C	0.516751	4.153557	-0.040299
C	-0.055411	3.391842	-2.498898
C	-0.881276	5.594702	-1.618094
C	-1.185937	2.153383	0.089695
C	1.743824	3.334146	0.061762
C	-1.659548	1.567854	1.181845
C	2.639454	1.146382	-0.161036
C	-2.003661	0.112885	1.269189
C	2.108742	-0.222024	0.178063
C	3.319872	1.192983	-1.459701
C	1.623219	-1.069223	-0.804371
C	2.048912	-0.593603	1.515706
C	1.085462	-2.302150	-0.451410
C	1.514930	-1.823726	1.855365
C	1.036483	-2.687475	0.882730
C	-0.121578	-4.177687	-1.231369
C	0.384269	-5.427230	-1.550243
C	-1.407506	-4.038584	-0.726413
C	-0.408625	-6.550708	-1.364452
C	-2.186389	-5.169122	-0.537761
C	-1.691831	-6.426838	-0.854231
H	-1.578644	4.212669	0.555054
H	0.645344	5.095080	0.480398
H	0.705486	3.887604	-3.102852
H	0.306415	2.388879	-2.291316
H	-0.952534	3.299277	-3.113062
H	-0.147734	6.149926	-2.204128
H	-1.795381	5.520956	-2.209248
H	-1.109470	6.182813	-0.728722
H	-1.031659	1.528454	-0.778900
H	3.355185	1.469951	0.600001
H	1.669036	-0.797669	-1.852355
H	2.415553	0.072822	2.285963
H	1.469944	-2.122101	2.893858
H	0.631595	-3.648645	1.168780
H	1.387046	-5.513606	-1.947536
H	-1.795958	-3.057684	-0.487534
H	-0.016825	-7.527003	-1.617007
H	-3.189767	-5.062928	-0.147284
H	-2.306651	-7.304642	-0.708435

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	1.722887
F2	C18	1.336362
F3	C18	1.335147
F4	C18	1.332160
O5	C17	1.423081
O5	C15	1.344449
O6	C15	1.197858
O7	C23	1.355795
O7	C26	1.370484
N8	C20	1.148431
C9	C12	1.510084
C9	C13	1.511491
C9	C10	1.496985
C9	C11	1.514912
C10	H32	1.085322
C10	C14	1.471843
C10	C11	1.524733
C11	C15	1.479040
C11	H33	1.083571
C12	H36	1.091144
C12	H34	1.090644
C12	H35	1.086252
C13	H39	1.090380
C13	H38	1.091096
C13	H37	1.090777
C14	H40	1.081108
C14	C16	1.326629
C16	C18	1.497657
C17	H41	1.093684
C17	C20	1.466858
C17	C19	1.506379
C19	C22	1.389582
C19	C21	1.385155
C21	H42	1.083564
C21	C23	1.390638
C22	H43	1.082517
C22	C24	1.383368
C23	C25	1.389534
C24	H44	1.081443
C24	C25	1.385999
C25	H45	1.081484
C26	C28	1.388503
C26	C27	1.385251
C27	H46	1.082065
C27	C29	1.387589
C28	H47	1.081722
C28	C30	1.385772
C29	H48	1.081870
C29	C31	1.386466
C30	C31	1.388017
C30	H49	1.081904
C31	H50	1.081573

Total SCF energy

	Value	Units
Total Energy	-1928.15892801	Eh
Nuclear Repulsion	3344.73429823	Eh
Electronic Energy	-5272.89322624	Eh
One Electron Energy	-9296.44424793	Eh
Two Electron Energy	4023.55102169	Eh
Potential Energy	-3849.84971490	Eh
Kinetic Energy	1921.69078688	Eh
Virial Ratio	2.00336586
Dispersion correction	-0.029606248	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.20593	-8.54129	-1.33536
y	1.96533	-2.14607	-0.18074
z	-19.82915	20.29349	0.46434
μ [Debye]			3.62280

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.15892801	Eh
Final Single Point Energy	-1928.18853426
Nuclear Repulsion	3344.73429823	Eh
Dispersion correction	-0.029606248	Eh

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