Cyhalothrin_gamma_CONF315_gas

Title:	Cyhalothrin_gamma_CONF315_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456224
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_CONF315_gas
Cl	-4.252349	4.029296	-2.399533
F	-0.876209	4.276295	-4.295655
F	-2.479028	5.707693	-4.170236
F	-2.834594	3.773396	-5.035798
O	0.166464	-0.125860	-0.086847
O	0.767277	1.715571	-1.210541
O	1.112813	-3.970696	3.121266
N	0.486278	-2.538177	-2.381745
C	-1.290658	3.105689	0.696890
C	-2.059752	2.782323	-0.551299
C	-1.225514	1.702999	0.132270
C	-0.100546	4.031697	0.651819
C	-2.098838	3.251058	1.965065
C	-1.701101	3.332103	-1.863557
C	-0.000687	1.150564	-0.480108
C	-2.563729	3.874044	-2.715441
C	1.299805	-0.835840	-0.571252
C	-2.181509	4.410986	-4.063188
C	1.969198	-1.551231	0.572926
C	0.836693	-1.784025	-1.589450
C	1.252835	-2.467971	1.331658
C	3.302521	-1.298453	0.854838
C	1.875446	-3.124892	2.379995
C	3.918551	-1.966862	1.903571
C	3.214549	-2.877063	2.671073
C	1.660638	-5.129646	3.599541
C	2.406290	-5.973012	2.785670
C	1.400751	-5.466959	4.918544
C	2.896247	-7.159275	3.308489
C	1.889580	-6.661652	5.425746
C	2.642619	-7.508763	4.627119
H	-3.124211	2.640386	-0.405774
H	-1.806261	0.961460	0.667539
H	-0.444177	5.063457	0.737784
H	0.561334	3.833358	1.496154
H	0.491554	3.953512	-0.254601
H	-2.470092	4.271945	2.065235
H	-2.960452	2.582954	1.985153
H	-1.486083	3.030307	2.840416
H	-0.665326	3.291186	-2.170349
H	2.006197	-0.151251	-1.048773
H	0.214281	-2.684811	1.113618
H	3.861326	-0.585572	0.262066
H	4.957943	-1.771537	2.130063
H	3.700956	-3.388884	3.491226
H	2.595633	-5.712651	1.751995
H	0.813940	-4.798981	5.535251
H	3.474088	-7.818449	2.674374
H	1.683795	-6.925989	6.454449
H	3.024843	-8.438104	5.026713

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	1.724917
F2	C18	1.332663
F3	C18	1.334701
F4	C18	1.333796
O5	C15	1.346050
O5	C17	1.422386
O6	C15	1.201055
O7	C26	1.368219
O7	C23	1.358851
N8	C20	1.148594
C9	C13	1.510813
C9	C10	1.501348
C9	C11	1.513466
C9	C12	1.508605
C10	H32	1.083696
C10	C11	1.525831
C10	C14	1.467280
C11	H33	1.083356
C11	C15	1.476615
C12	H36	1.085492
C12	H35	1.091020
C12	H34	1.090872
C13	H39	1.091072
C13	H38	1.090479
C13	H37	1.090905
C14	H40	1.081030
C14	C16	1.327981
C16	C18	1.500274
C17	C19	1.506325
C17	C20	1.466375
C17	H41	1.093471
C19	C22	1.386045
C19	C21	1.388979
C21	C23	1.384991
C21	H42	1.083123
C22	C24	1.387842
C22	H43	1.082516
C23	C25	1.392603
C24	C25	1.383164
C24	H44	1.081567
C25	H45	1.082222
C26	C27	1.389118
C26	C28	1.386034
C27	H46	1.082646
C27	C29	1.385863
C28	H47	1.082067
C28	C30	1.386903
C29	C31	1.387535
C29	H48	1.081902
C30	C31	1.386532
C30	H49	1.081874
C31	H50	1.081409

Total SCF energy

	Value	Units
Total Energy	-1928.16408039	Eh
Nuclear Repulsion	3001.37009909	Eh
Electronic Energy	-4929.53417948	Eh
One Electron Energy	-8609.66123201	Eh
Two Electron Energy	3680.12705253	Eh
Potential Energy	-3849.83718944	Eh
Kinetic Energy	1921.67310905	Eh
Virial Ratio	2.00337777
Dispersion correction	-0.023330017	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.19447	-24.19605	0.99842
y	-30.17863	30.00047	-0.17816
z	47.94101	-45.16032	2.78070
μ [Debye]			7.52340

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16408039	Eh
Final Single Point Energy	-1928.1874104
Nuclear Repulsion	3001.37009909	Eh
Dispersion correction	-0.023330017	Eh

Report data

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