Cyhalothrin_gamma_CONF351_gas

Title:	Cyhalothrin_gamma_CONF351_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456240
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_CONF351_gas
Cl	-4.373544	3.590223	-2.252822
F	-2.991395	3.620258	-4.937949
F	-1.114965	4.382634	-4.202264
F	-2.916402	5.544627	-3.994048
O	0.667756	0.113452	0.084415
O	0.959957	1.962613	-1.134478
O	1.143975	-4.484663	2.096418
N	1.548624	-1.431178	-2.786944
C	-1.284486	3.088176	0.754831
C	-1.996735	2.624460	-0.483884
C	-1.010486	1.698956	0.218652
C	-0.245428	4.179024	0.676534
C	-2.102686	3.142729	2.023801
C	-1.739277	3.223314	-1.799135
C	0.289382	1.322418	-0.371423
C	-2.687879	3.669575	-2.615009
C	1.895863	-0.407851	-0.403457
C	-2.420585	4.306238	-3.947316
C	2.384356	-1.469557	0.548290
C	1.690337	-0.969543	-1.744674
C	1.543754	-2.504296	0.932161
C	3.686239	-1.409926	1.023121
C	2.012185	-3.486729	1.792905
C	4.146530	-2.401237	1.875867
C	3.321254	-3.442288	2.264332
C	1.337969	-5.242100	3.220186
C	1.439605	-6.615891	3.071605
C	1.379422	-4.659260	4.480273
C	1.581719	-7.413902	4.197873
C	1.532854	-5.466308	5.596419
C	1.635432	-6.844044	5.460697
H	-3.026610	2.325147	-0.328635
H	-1.476004	0.892322	0.772402
H	0.431737	4.114309	1.529734
H	0.359833	4.155844	-0.224456
H	-0.738264	5.151059	0.721224
H	-2.619183	4.100219	2.103565
H	-2.856618	2.355809	2.061511
H	-1.463310	3.033515	2.901251
H	-0.713972	3.319940	-2.129939
H	2.644384	0.385268	-0.488680
H	0.527073	-2.566249	0.564609
H	4.341495	-0.600856	0.726817
H	5.163506	-2.367092	2.242624
H	3.698702	-4.213175	2.922629
H	1.399524	-7.051909	2.082087
H	1.289911	-3.585488	4.587419
H	1.656818	-8.487214	4.083085
H	1.565856	-5.014035	6.578700
H	1.751287	-7.469421	6.335517

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	1.725961
F2	C18	1.333322
F3	C18	1.332471
F4	C18	1.334776
O5	C15	1.346311
O5	C17	1.420571
O6	C15	1.200739
O7	C23	1.357122
O7	C26	1.369014
N8	C20	1.148702
C9	C13	1.510865
C9	C10	1.502247
C9	C11	1.514099
C9	C12	1.508549
C10	C14	1.467922
C10	H32	1.083666
C10	C11	1.524074
C11	C15	1.476356
C11	H33	1.083515
C12	H35	1.085662
C12	H34	1.091188
C12	H36	1.090750
C13	H38	1.090449
C13	H39	1.091168
C13	H37	1.090834
C14	H40	1.081674
C14	C16	1.328399
C16	C18	1.500609
C17	H41	1.093885
C17	C19	1.507205
C17	C20	1.468537
C19	C22	1.387054
C19	C21	1.387319
C21	C23	1.387618
C21	H42	1.082854
C22	H43	1.082474
C22	C24	1.386269
C23	C25	1.392078
C24	H44	1.081627
C24	C25	1.384114
C25	H45	1.081706
C26	C28	1.388971
C26	C27	1.385535
C27	C29	1.387623
C27	H46	1.082065
C28	H47	1.082811
C28	C30	1.385875
C29	H48	1.082042
C29	C31	1.386488
C30	H49	1.081904
C30	C31	1.388200
C31	H50	1.081586

Total SCF energy

	Value	Units
Total Energy	-1928.16364358	Eh
Nuclear Repulsion	3004.66020776	Eh
Electronic Energy	-4932.82385134	Eh
One Electron Energy	-8616.32601507	Eh
Two Electron Energy	3683.50216373	Eh
Potential Energy	-3849.81835616	Eh
Kinetic Energy	1921.65471258	Eh
Virial Ratio	2.00338715
Dispersion correction	-0.023355590	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.03916	-23.36128	0.67788
y	-28.62938	28.11223	-0.51715
z	49.72410	-46.38786	3.33623
μ [Debye]			8.75257

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16364358	Eh
Final Single Point Energy	-1928.18699917
Nuclear Repulsion	3004.66020776	Eh
Dispersion correction	-0.023355590	Eh

Report data

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