Cyfluthrin_beta_CONF165_gas

Title:	Cyfluthrin_beta_CONF165_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455368
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_CONF165_gas
Cl	-2.123357	4.221798	-0.782120
Cl	-4.588975	5.071933	0.457404
F	4.004290	-3.741608	1.697261
O	0.828660	1.417461	0.314716
O	-0.456705	0.290445	-1.132701
O	2.475115	-3.854453	-0.467141
N	3.669830	3.033970	-0.244757
C	-2.493377	0.385597	1.248446
C	-2.854243	1.391257	0.208193
C	-1.447051	1.374732	0.753836
C	-2.422603	-1.070896	0.861664
C	-2.963280	0.606526	2.666695
C	-3.748214	2.531712	0.507171
C	-0.348985	0.954274	-0.136861
C	-3.516616	3.776633	0.112889
C	1.995856	1.036119	-0.411751
C	2.581858	-0.235260	0.148418
C	2.923240	2.163712	-0.307947
C	2.250473	-1.445156	-0.450851
C	3.394877	-0.215559	1.272869
C	2.722163	-2.639544	0.073289
C	3.881787	-1.403363	1.793270
C	3.540883	-2.598733	1.198008
C	1.305731	-4.064474	-1.149355
C	1.387834	-4.640745	-2.406304
C	0.073874	-3.761191	-0.585336
C	0.221930	-4.922427	-3.103166
C	-1.082154	-4.037290	-1.297068
C	-1.014737	-4.617918	-2.555591
H	-2.940140	1.000565	-0.803063
H	-1.184116	2.155391	1.457925
H	-3.403643	-1.531624	0.991468
H	-2.116382	-1.222617	-0.170483
H	-1.721690	-1.606369	1.505321
H	-2.991581	1.661640	2.939775
H	-3.966744	0.199753	2.807261
H	-2.301579	0.101063	3.371203
H	-4.663899	2.342498	1.055041
H	1.756703	0.900944	-1.470662
H	1.613560	-1.458347	-1.326211
H	3.666481	0.720662	1.742599
H	4.523861	-1.408670	2.663602
H	2.357503	-4.871589	-2.827067
H	0.016661	-3.315665	0.399575
H	0.284625	-5.376922	-4.082858
H	-2.043049	-3.801715	-0.858877
H	-1.921363	-4.833973	-3.104037

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	1.714755
Cl2	C15	1.716522
F3	C23	1.330475
O4	C14	1.343619
O4	C16	1.426717
O5	C14	1.201653
O6	C21	1.352443
O6	C24	1.370031
N7	C18	1.148363
C8	C12	1.510314
C8	C10	1.522441
C8	C9	1.491208
C8	C11	1.508636
C9	C13	1.479598
C9	H30	1.087500
C9	C10	1.509367
C10	C14	1.475085
C10	H31	1.083653
C11	H33	1.087252
C11	H34	1.091927
C11	H32	1.091585
C12	H35	1.090247
C12	H36	1.091862
C12	H37	1.090721
C13	H38	1.083717
C13	C15	1.326244
C16	C17	1.507844
C16	H39	1.093965
C16	C18	1.463654
C17	C20	1.387724
C17	C19	1.390247
C19	H40	1.082630
C19	C21	1.387003
C20	H41	1.082093
C20	C22	1.385199
C21	C23	1.391747
C22	H42	1.081557
C22	C23	1.378210
C24	C26	1.388369
C24	C25	1.385190
C25	H43	1.081937
C25	C27	1.387189
C26	H44	1.082505
C26	C28	1.385350
C27	H45	1.081801
C27	C29	1.386329
C28	C29	1.387643
C28	H46	1.082047
C29	H47	1.081408

Total SCF energy

	Value	Units
Total Energy	-2149.91235834	Eh
Nuclear Repulsion	2982.77007424	Eh
Electronic Energy	-5132.68243258	Eh
One Electron Energy	-8878.62405425	Eh
Two Electron Energy	3745.94162167	Eh
Potential Energy	-4293.44822487	Eh
Kinetic Energy	2143.53586653	Eh
Virial Ratio	2.00297475
Dispersion correction	-0.026440223	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.90357	6.36023	-1.54334
y	-27.76085	26.66530	-1.09555
z	3.41014	-2.99684	0.41330
μ [Debye]			4.92410

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91235834	Eh
Final Single Point Energy	-2149.93879856
Nuclear Repulsion	2982.77007424	Eh
Dispersion correction	-0.026440223	Eh

Report data

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