Cyfluthrin_CONF134_gas

Title:	Cyfluthrin_CONF134_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454890
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_CONF134_gas
Cl	-5.327822	2.470781	0.811960
Cl	-5.326838	5.141179	-0.285215
F	3.634091	-3.653848	-1.454711
O	1.142755	1.985672	-0.173393
O	-0.366386	0.653212	0.802263
O	3.351363	-3.327440	1.245531
N	4.215141	2.978953	0.494919
C	-2.017629	1.469360	-1.770355
C	-2.526921	2.194809	-0.558959
C	-1.049566	2.223617	-0.877734
C	-2.253294	2.061945	-3.139275
C	-2.056868	-0.039025	-1.762339
C	-3.302343	3.439888	-0.666055
C	-0.107010	1.517747	0.013132
C	-4.491952	3.649053	-0.116000
C	2.169003	1.355143	0.576285
C	2.541727	0.002603	0.017616
C	3.309734	2.273009	0.519404
C	2.715109	-1.072164	0.876597
C	2.727914	-0.166605	-1.347540
C	3.097330	-2.309733	0.386870
C	3.086222	-1.406602	-1.850857
C	3.274184	-2.463380	-0.983240
C	2.541761	-4.430987	1.252080
C	3.068652	-5.569290	1.846447
C	1.251131	-4.430034	0.744326
C	2.294998	-6.713873	1.930793
C	0.490620	-5.588361	0.832420
C	1.003625	-6.732194	1.421694
H	-2.793897	1.550662	0.271496
H	-0.655765	3.141047	-1.301451
H	-3.260859	1.827156	-3.485812
H	-2.142242	3.145311	-3.162965
H	-1.547636	1.646712	-3.860039
H	-1.953940	-0.464003	-0.766943
H	-3.009565	-0.378906	-2.171186
H	-1.263183	-0.450837	-2.388572
H	-2.881467	4.261268	-1.232814
H	1.872790	1.249374	1.625550
H	2.562634	-0.961858	1.943038
H	2.601168	0.665609	-2.027449
H	3.238716	-1.555235	-2.911327
H	4.077556	-5.548930	2.236888
H	0.827538	-3.540618	0.295296
H	2.708946	-7.600080	2.393560
H	-0.516593	-5.587839	0.437043
H	0.403515	-7.629575	1.486337

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	1.717007
Cl2	C15	1.718170
F3	C23	1.330050
O4	C16	1.418721
O4	C14	1.347464
O5	C14	1.198926
O6	C24	1.368691
O6	C21	1.355566
N7	C18	1.148355
C8	C12	1.508917
C8	C10	1.517505
C8	C11	1.510178
C8	C9	1.501045
C9	C10	1.511630
C9	C13	1.470704
C9	H30	1.084369
C10	H31	1.084570
C10	C14	1.476586
C11	H34	1.090813
C11	H33	1.089301
C11	H32	1.091055
C12	H36	1.091012
C12	H37	1.091647
C12	H35	1.087205
C13	C15	1.327208
C13	H38	1.083059
C16	H39	1.095393
C16	C18	1.465258
C16	C17	1.510099
C17	C20	1.388145
C17	C19	1.386735
C19	H40	1.082918
C19	C21	1.384739
C20	H41	1.082091
C20	C22	1.385390
C21	C23	1.389995
C22	H42	1.081639
C22	C23	1.380170
C24	C25	1.388027
C24	C26	1.386918
C25	H43	1.082010
C25	C27	1.384097
C26	H44	1.082645
C26	C28	1.388474
C27	H45	1.082067
C27	C29	1.388222
C28	H46	1.082036
C28	C29	1.385197
C29	H47	1.081482

Total SCF energy

	Value	Units
Total Energy	-2149.91311831	Eh
Nuclear Repulsion	2866.57429883	Eh
Electronic Energy	-5016.48741714	Eh
One Electron Energy	-8646.03821131	Eh
Two Electron Energy	3629.55079418	Eh
Potential Energy	-4293.43758382	Eh
Kinetic Energy	2143.52446551	Eh
Virial Ratio	2.00298044
Dispersion correction	-0.023780642	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.26980	-10.19360	-0.92380
y	-21.00159	20.35821	-0.64338
z	-10.65709	9.67681	-0.98028
μ [Debye]			3.79427

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91311831	Eh
Final Single Point Energy	-2149.93689895
Nuclear Repulsion	2866.57429883	Eh
Dispersion correction	-0.023780642	Eh

Report data

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