Cyhalothrin_CONF259_gas

Title:	Cyhalothrin_CONF259_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455768
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_CONF259_gas
Cl	2.894680	-5.496889	-0.187461
F	5.077389	-3.681259	-2.830458
F	4.053164	-5.568809	-3.006331
F	5.569156	-5.308172	-1.507173
O	-0.677933	-0.154372	-0.768249
O	-0.676259	-1.937069	0.593180
O	-3.621917	3.665334	2.160853
N	-3.301938	-0.986690	-2.671304
C	2.391921	-1.190330	0.686873
C	2.148907	-2.450961	-0.096890
C	1.361992	-1.199948	-0.422325
C	1.969855	-1.180909	2.135503
C	3.635150	-0.371336	0.430380
C	3.136332	-2.959196	-1.052352
C	-0.087755	-1.179436	-0.125662
C	3.525852	-4.224472	-1.160333
C	-2.079540	0.022491	-0.591507
C	4.562787	-4.697794	-2.134966
C	-2.369216	1.492125	-0.433782
C	-2.761175	-0.544399	-1.759559
C	-2.848425	1.953886	0.779958
C	-2.132795	2.379273	-1.478322
C	-3.107552	3.309410	0.956966
C	-2.387144	3.725367	-1.289640
C	-2.875055	4.202272	-0.080260
C	-3.547187	4.965493	2.583664
C	-4.728833	5.633248	2.860327
C	-2.319171	5.580158	2.788274
C	-4.679291	6.927342	3.358130
C	-2.283201	6.876389	3.276878
C	-3.460088	7.554194	3.563730
H	1.582768	-3.207384	0.433920
H	1.643155	-0.654464	-1.316348
H	1.110636	-1.816408	2.333651
H	2.794009	-1.536180	2.755658
H	1.725766	-0.167840	2.460340
H	3.492647	0.648180	0.791030
H	4.489872	-0.795025	0.959525
H	3.899038	-0.304153	-0.624373
H	3.600437	-2.244994	-1.720862
H	-2.425083	-0.525121	0.289474
H	-3.034294	1.271098	1.600196
H	-1.765523	2.022822	-2.431867
H	-2.214804	4.422813	-2.098259
H	-3.080275	5.257602	0.040140
H	-5.675745	5.135837	2.696764
H	-1.401427	5.046528	2.575761
H	-5.601328	7.447429	3.581196
H	-1.327602	7.356445	3.440776
H	-3.425459	8.563888	3.949531

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	1.721599
F2	C18	1.334866
F3	C18	1.333289
F4	C18	1.333965
O5	C15	1.346100
O5	C17	1.423735
O6	C15	1.198782
O7	C23	1.356686
O7	C26	1.369221
N8	C20	1.148619
C9	C13	1.510681
C9	C12	1.508893
C9	C11	1.513660
C9	C10	1.504171
C10	C14	1.464998
C10	H32	1.083720
C10	C11	1.513333
C11	H33	1.084381
C11	C15	1.479931
C12	H35	1.090889
C12	H36	1.091516
C12	H34	1.086913
C13	H37	1.090774
C13	H38	1.090897
C13	H39	1.089337
C14	C16	1.328273
C14	H40	1.082767
C16	C18	1.499726
C17	C19	1.506192
C17	C20	1.466402
C17	H41	1.093346
C19	C21	1.384207
C19	C22	1.390680
C21	H42	1.083299
C21	C23	1.391375
C22	H43	1.082217
C22	C24	1.382846
C23	C25	1.388199
C24	C25	1.388559
C24	H44	1.081664
C25	H45	1.081819
C26	C27	1.385181
C26	C28	1.388417
C27	C29	1.387423
C27	H46	1.082041
C28	H47	1.082671
C28	C30	1.385728
C29	C31	1.386243
C29	H48	1.081851
C30	H49	1.081890
C30	C31	1.388080
C31	H50	1.081445

Total SCF energy

	Value	Units
Total Energy	-1928.16506503	Eh
Nuclear Repulsion	2972.18503697	Eh
Electronic Energy	-4900.35010200	Eh
One Electron Energy	-8551.00828163	Eh
Two Electron Energy	3650.65817963	Eh
Potential Energy	-3849.83734752	Eh
Kinetic Energy	1921.67228249	Eh
Virial Ratio	2.00337871
Dispersion correction	-0.023084311	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.56486	24.13185	0.56699
y	54.83046	-52.04709	2.78337
z	24.90328	-23.56312	1.34017
μ [Debye]			7.98329

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16506503	Eh
Final Single Point Energy	-1928.18814934
Nuclear Repulsion	2972.18503697	Eh
Dispersion correction	-0.023084311	Eh

Report data

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