Cyfluthrin_beta_CONF75_gas

Title:	Cyfluthrin_beta_CONF75_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455454
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_CONF75_gas
Cl	-3.022150	5.873372	1.002589
Cl	-5.616879	4.638608	1.257213
F	4.190293	-1.918514	-2.890005
O	-0.055942	0.228444	1.065152
O	0.678834	2.297012	0.620965
O	2.363475	-3.551118	-1.846266
N	0.915558	-1.968189	3.353529
C	-1.765234	2.300424	-1.336133
C	-2.107954	3.067879	-0.092761
C	-1.549352	1.663228	0.024434
C	-0.593927	2.777782	-2.160876
C	-2.868776	1.702009	-2.175836
C	-3.496270	3.312651	0.319354
C	-0.197290	1.476616	0.584496
C	-3.971481	4.458142	0.792622
C	1.244962	-0.137385	1.519180
C	2.081684	-0.639528	0.370523
C	1.042986	-1.163495	2.544089
C	1.838834	-1.899883	-0.164444
C	3.037401	0.186697	-0.201207
C	2.558144	-2.347341	-1.260695
C	3.749707	-0.246362	-1.309543
C	3.507662	-1.500116	-1.827586
C	2.038097	-4.630332	-1.064523
C	1.011863	-5.452074	-1.502108
C	2.735957	-4.923713	0.099867
C	0.682691	-6.580300	-0.764964
C	2.388236	-6.047404	0.832488
C	1.362882	-6.879093	0.405736
H	-1.401849	3.850377	0.160541
H	-2.251409	0.877646	0.280315
H	-0.947717	3.478785	-2.918252
H	0.166176	3.283032	-1.571343
H	-0.118993	1.942703	-2.679151
H	-2.476038	0.892591	-2.792773
H	-3.684805	1.290095	-1.583682
H	-3.291618	2.455061	-2.842556
H	-4.204024	2.496330	0.242150
H	1.738351	0.715282	1.995143
H	1.092990	-2.548377	0.280382
H	3.220714	1.172895	0.202243
H	4.498751	0.382952	-1.770711
H	0.481773	-5.209060	-2.413711
H	3.542727	-4.284930	0.435894
H	-0.118126	-7.222819	-1.106537
H	2.927153	-6.272948	1.743146
H	1.096827	-7.753999	0.983031

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	1.717030
Cl2	C15	1.719229
F3	C23	1.330329
O4	C14	1.344969
O4	C16	1.425596
O5	C14	1.200822
O6	C21	1.352726
O6	C24	1.371749
N7	C18	1.148461
C8	C9	1.500806
C8	C11	1.509977
C8	C12	1.510300
C8	C10	1.517816
C9	H30	1.083997
C9	C13	1.468732
C9	C10	1.516184
C10	C14	1.475319
C10	H31	1.084204
C11	H32	1.090959
C11	H33	1.086546
C11	H34	1.091571
C12	H35	1.090877
C12	H36	1.089139
C12	H37	1.091054
C13	C15	1.327388
C13	H38	1.083169
C16	H39	1.094082
C16	C18	1.464286
C16	C17	1.507204
C17	C19	1.390561
C17	C20	1.386693
C19	H40	1.083835
C19	C21	1.385421
C20	C22	1.386841
C20	H41	1.081185
C21	C23	1.393104
C22	H42	1.081563
C22	C23	1.377989
C24	C25	1.385603
C24	C26	1.388843
C25	C27	1.387310
C25	H43	1.082160
C26	C28	1.385758
C26	H44	1.082514
C27	C29	1.386534
C27	H45	1.082040
C28	H46	1.081943
C28	C29	1.387507
C29	H47	1.081441

Total SCF energy

	Value	Units
Total Energy	-2149.91435403	Eh
Nuclear Repulsion	2866.59593819	Eh
Electronic Energy	-5016.51029222	Eh
One Electron Energy	-8646.38223739	Eh
Two Electron Energy	3629.87194517	Eh
Potential Energy	-4293.43080585	Eh
Kinetic Energy	2143.51645182	Eh
Virial Ratio	2.00298477
Dispersion correction	-0.023646397	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.41167	-8.58811	-0.17644
y	-22.88566	22.80312	-0.08254
z	-12.24586	11.27318	-0.97268
μ [Debye]			2.52143

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91435403	Eh
Final Single Point Energy	-2149.93800043
Nuclear Repulsion	2866.59593819	Eh
Dispersion correction	-0.023646397	Eh

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