Cyfluthrin_beta_CONF133_gas

Title:	Cyfluthrin_beta_CONF133_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455348
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H18Cl2FNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cyfluthrin_beta_CONF133_gas
Cl	-5.292691	2.198514	-0.277271
Cl	-5.314177	5.020888	0.310337
F	4.138814	-2.893538	2.039113
O	0.874690	1.750568	-0.518678
O	-0.747507	0.220925	-0.339169
O	2.223806	-3.738806	0.401245
N	3.312249	2.284235	-2.679249
C	-1.485752	1.978233	2.173949
C	-2.437707	2.231330	1.043455
C	-0.943605	2.319669	0.799170
C	-1.383833	0.570814	2.710910
C	-1.284595	3.028832	3.240377
C	-3.245392	3.453150	0.942048
C	-0.308220	1.302699	-0.061381
C	-4.453907	3.535303	0.398618
C	1.635723	0.833825	-1.297388
C	2.348135	-0.169706	-0.425662
C	2.574750	1.656874	-2.062066
C	1.961231	-1.500653	-0.463529
C	3.340144	0.243301	0.455230
C	2.575874	-2.432933	0.359669
C	3.943711	-0.676750	1.294907
C	3.561149	-2.002194	1.238894
C	1.958008	-4.404777	-0.764213
C	2.716869	-4.219102	-1.912403
C	0.919985	-5.323267	-0.742152
C	2.418147	-4.957903	-3.046722
C	0.640392	-6.062429	-1.880863
C	1.381763	-5.879678	-3.038492
H	-2.896737	1.338368	0.635095
H	-0.518334	3.312532	0.705740
H	-2.093725	0.441707	3.529289
H	-1.598936	-0.188356	1.963408
H	-0.384883	0.379455	3.106830
H	-1.263130	4.044853	2.847950
H	-2.081928	2.976666	3.983245
H	-0.337715	2.864281	3.756306
H	-2.829155	4.376414	1.325321
H	0.992678	0.311898	-2.013190
H	1.166788	-1.818295	-1.126799
H	3.651147	1.279542	0.488258
H	4.720522	-0.376969	1.985168
H	3.537488	-3.513160	-1.925025
H	0.343273	-5.455913	0.163561
H	3.009574	-4.814649	-3.941212
H	-0.169325	-6.779648	-1.862177
H	1.156708	-6.454075	-3.926536

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	C15	1.716796
Cl2	C15	1.718959
F3	C23	1.329865
O4	C16	1.423369
O4	C14	1.344984
O5	C14	1.200156
O6	C21	1.353139
O6	C24	1.368378
N7	C18	1.148217
C8	C11	1.509815
C8	C9	1.499431
C8	C12	1.510461
C8	C10	1.516746
C9	C13	1.468156
C9	C10	1.516516
C9	H30	1.083904
C10	H31	1.084141
C10	C14	1.475971
C11	H34	1.091454
C11	H32	1.091036
C11	H33	1.086907
C12	H35	1.089384
C12	H37	1.090799
C12	H36	1.091015
C13	C15	1.327620
C13	H38	1.082852
C16	C18	1.464211
C16	H39	1.094663
C16	C17	1.508148
C17	C19	1.386560
C17	C20	1.389470
C19	H40	1.082572
C19	C21	1.387295
C20	H41	1.082409
C20	C22	1.384140
C21	C23	1.389007
C22	C23	1.380686
C22	H42	1.081556
C24	C25	1.388771
C24	C26	1.386219
C25	C27	1.386269
C25	H43	1.082557
C26	H44	1.081900
C26	C28	1.386072
C27	H45	1.081859
C27	C29	1.387022
C28	H46	1.081847
C28	C29	1.386771
C29	H47	1.081297

Total SCF energy

	Value	Units
Total Energy	-2149.91393317	Eh
Nuclear Repulsion	2878.27791861	Eh
Electronic Energy	-5028.19185177	Eh
One Electron Energy	-8669.65336880	Eh
Two Electron Energy	3641.46151703	Eh
Potential Energy	-4293.45358491	Eh
Kinetic Energy	2143.53965174	Eh
Virial Ratio	2.00297372
Dispersion correction	-0.023503433	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.94263	-15.20997	-0.26735
y	-14.55790	14.24147	-0.31644
z	7.37423	-6.47285	0.90137
μ [Debye]			2.52148

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91393317	Eh
Final Single Point Energy	-2149.9374366
Nuclear Repulsion	2878.27791861	Eh
Dispersion correction	-0.023503433	Eh

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