Cyfluthrin_beta_CONF297_gas

Title:	Cyfluthrin_beta_CONF297_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455400
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_CONF297_gas
Cl	-4.094929	3.090010	-0.793727
Cl	-5.071114	5.369967	0.685046
F	4.797485	-1.808349	1.058379
O	-0.112160	1.383976	-1.101112
O	-1.222707	0.098740	0.354299
O	2.610665	-3.350035	0.824352
N	1.065914	0.918301	-4.154190
C	-0.874702	2.677401	2.130723
C	-2.284985	2.553846	1.657893
C	-1.167152	2.474513	0.649777
C	-0.281569	1.562449	2.957233
C	-0.343829	4.042678	2.496680
C	-3.200625	3.716760	1.650164
C	-0.871737	1.188056	-0.006002
C	-4.012890	4.018098	0.646171
C	0.386195	0.212598	-1.732500
C	1.578164	-0.342164	-0.991583
C	0.758065	0.621997	-3.088345
C	1.529491	-1.615283	-0.447246
C	2.713543	0.442747	-0.824152
C	2.621240	-2.125420	0.242908
C	3.797424	-0.049265	-0.121010
C	3.747849	-1.328965	0.397909
C	2.263739	-4.443373	0.078031
C	2.567318	-4.553307	-1.272505
C	1.624153	-5.478226	0.744927
C	2.220995	-5.711649	-1.952151
C	1.291625	-6.632098	0.053534
C	1.582538	-6.753734	-1.297444
H	-2.763004	1.600306	1.869810
H	-1.005519	3.346433	0.026542
H	-0.444712	1.767907	4.016471
H	-0.717999	0.591215	2.738702
H	0.795657	1.490055	2.797791
H	0.741063	4.070959	2.387305
H	-0.758533	4.836102	1.874432
H	-0.575184	4.279816	3.536993
H	-3.234915	4.352920	2.526890
H	-0.394269	-0.550851	-1.811470
H	0.637100	-2.220696	-0.548194
H	2.760072	1.437987	-1.247014
H	4.691034	0.544824	0.014293
H	3.077554	-3.753458	-1.793499
H	1.396885	-5.375783	1.797767
H	2.461723	-5.797945	-3.003422
H	0.794590	-7.438547	0.576228
H	1.317316	-7.654104	-1.834465

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	1.715046
Cl2	C15	1.717236
F3	C23	1.329573
O4	C16	1.420963
O4	C14	1.347074
O5	C14	1.199836
O6	C21	1.355681
O6	C24	1.368481
N7	C18	1.148300
C8	C9	1.492559
C8	C12	1.509878
C8	C10	1.523119
C8	C11	1.509319
C9	C13	1.480144
C9	C10	1.507363
C9	H30	1.087497
C10	C14	1.473868
C10	H31	1.083878
C11	H33	1.086979
C11	H32	1.091244
C11	H34	1.091365
C12	H36	1.090272
C12	H37	1.091792
C12	H35	1.090758
C13	C15	1.326115
C13	H38	1.083755
C16	C18	1.464312
C16	H39	1.094630
C16	C17	1.509142
C17	C20	1.390397
C17	C19	1.385462
C19	C21	1.388693
C19	H40	1.083087
C20	C22	1.382491
C20	H41	1.082349
C21	C23	1.388385
C22	C23	1.381798
C22	H42	1.081567
C24	C25	1.388594
C24	C26	1.387350
C25	C27	1.386944
C25	H43	1.082374
C26	H44	1.081951
C26	C28	1.385648
C27	H45	1.081928
C27	C29	1.386438
C28	H46	1.081949
C28	C29	1.387288
C29	H47	1.081388

Total SCF energy

	Value	Units
Total Energy	-2149.91193730	Eh
Nuclear Repulsion	2909.72292823	Eh
Electronic Energy	-5059.63486554	Eh
One Electron Energy	-8732.66081704	Eh
Two Electron Energy	3673.02595150	Eh
Potential Energy	-4293.44631299	Eh
Kinetic Energy	2143.53437568	Eh
Virial Ratio	2.00297526
Dispersion correction	-0.024673447	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.17133	-16.16076	0.01057
y	-15.66637	15.71799	0.05161
z	12.29856	-10.96133	1.33723
μ [Debye]			3.40162

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.9119373	Eh
Final Single Point Energy	-2149.93661075
Nuclear Repulsion	2909.72292823	Eh
Dispersion correction	-0.024673447	Eh

Report data

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