Cyhalothrin_gamma_CONF226_gas

Title:	Cyhalothrin_gamma_CONF226_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456165
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_CONF226_gas
Cl	-3.536349	4.067257	-2.131989
F	-4.266051	1.679915	-3.854629
F	-5.111624	1.523073	-1.887327
F	-3.519594	0.201643	-2.478631
O	0.955886	1.385034	1.716371
O	-0.078466	0.287083	0.071998
O	2.936168	-3.987062	0.374765
N	1.801358	0.732630	4.841560
C	0.708096	2.899617	-1.519315
C	-0.741820	3.038433	-1.148223
C	0.280926	2.661554	-0.086070
C	1.178094	1.763238	-2.394275
C	1.465541	4.183198	-1.764836
C	-1.759260	2.097988	-1.625696
C	0.336004	1.318387	0.525262
C	-2.963667	2.441053	-2.066570
C	1.181967	0.144531	2.372631
C	-3.970915	1.452316	-2.573333
C	2.293249	-0.645998	1.723395
C	1.527397	0.492293	3.752610
C	2.066571	-1.964505	1.363751
C	3.522644	-0.045999	1.486053
C	3.089816	-2.699390	0.775779
C	4.525787	-0.781506	0.876186
C	4.319868	-2.105551	0.525511
C	2.020978	-4.789413	1.002067
C	1.087606	-5.446437	0.217238
C	2.055563	-4.982828	2.377152
C	0.180977	-6.309760	0.815344
C	1.137350	-5.839258	2.963242
C	0.197999	-6.504776	2.187825
H	-1.090130	4.059761	-1.048612
H	0.527154	3.457658	0.606604
H	2.241911	1.583102	-2.232940
H	0.661922	0.823336	-2.223926
H	1.043492	2.031681	-3.442850
H	1.352725	4.499822	-2.802620
H	1.113537	4.997281	-1.130658
H	2.530425	4.046697	-1.571044
H	-1.519315	1.044730	-1.625285
H	0.264845	-0.453464	2.395206
H	1.093694	-2.410465	1.527850
H	3.699913	0.981466	1.776268
H	5.487344	-0.324985	0.683964
H	5.104968	-2.684932	0.058111
H	1.078624	-5.283699	-0.852395
H	2.794300	-4.473705	2.983141
H	-0.546391	-6.825360	0.202615
H	1.162491	-5.991563	4.034053
H	-0.513530	-7.174019	2.651886

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	1.725336
F2	C18	1.334401
F3	C18	1.332977
F4	C18	1.332982
O5	C15	1.344409
O5	C17	1.421491
O6	C15	1.200342
O7	C23	1.357394
O7	C26	1.369251
N8	C20	1.148316
C9	C11	1.514378
C9	C10	1.503075
C9	C13	1.510491
C9	C12	1.509242
C10	C14	1.465470
C10	C11	1.521912
C10	H32	1.083676
C11	H33	1.083608
C11	C15	1.476773
C12	H34	1.090956
C12	H36	1.090729
C12	H35	1.085757
C13	H38	1.090330
C13	H39	1.090947
C13	H37	1.090859
C14	C16	1.327652
C14	H40	1.080244
C16	C18	1.499653
C17	C20	1.464446
C17	C19	1.510427
C17	H41	1.095089
C19	C21	1.385347
C19	C22	1.388432
C21	H42	1.082727
C21	C23	1.390251
C22	H43	1.082282
C22	C24	1.385353
C23	C25	1.388635
C24	H44	1.081643
C24	C25	1.385089
C25	H45	1.081909
C26	C28	1.389052
C26	C27	1.385215
C27	C29	1.387456
C27	H46	1.081979
C28	H47	1.082664
C28	C30	1.385673
C29	C31	1.386371
C29	H48	1.081825
C30	H49	1.081880
C30	C31	1.388008
C31	H50	1.081440

Total SCF energy

	Value	Units
Total Energy	-1928.16404606	Eh
Nuclear Repulsion	3115.49202833	Eh
Electronic Energy	-5043.65607440	Eh
One Electron Energy	-8837.88001715	Eh
Two Electron Energy	3794.22394275	Eh
Potential Energy	-3849.85232480	Eh
Kinetic Energy	1921.68827874	Eh
Virial Ratio	2.00336983
Dispersion correction	-0.024795922	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.76614	-39.64422	1.12193
y	-14.35208	14.33992	-0.01216
z	10.88799	-11.62676	-0.73878
μ [Debye]			3.41459

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16404606	Eh
Final Single Point Energy	-1928.18884198
Nuclear Repulsion	3115.49202833	Eh
Dispersion correction	-0.024795922	Eh

Report data

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