Cyfluthrin_beta_CONF165_water

Title:	Cyfluthrin_beta_CONF165_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455633
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_water
Cl	-1.926321	4.136020	-0.773064
Cl	-4.292945	5.197655	0.494472
F	3.943492	-3.714015	1.639511
O	0.804341	1.430145	0.301593
O	-0.442891	0.165977	-1.064867
O	2.632076	-3.758146	-0.684964
N	3.585376	3.138731	-0.200051
C	-2.558062	0.339439	1.243280
C	-2.853625	1.394448	0.237786
C	-1.450175	1.286884	0.796619
C	-2.575853	-1.102816	0.802495
C	-3.015831	0.540108	2.667440
C	-3.662817	2.590604	0.556681
C	-0.358177	0.879293	-0.095745
C	-3.341282	3.808702	0.146983
C	1.979255	1.091609	-0.434909
C	2.589757	-0.176331	0.101200
C	2.872342	2.240966	-0.288404
C	2.373797	-1.360433	-0.588544
C	3.278940	-0.186112	1.308637
C	2.816705	-2.562256	-0.060339
C	3.754979	-1.380015	1.824279
C	3.507832	-2.553470	1.142827
C	1.401257	-4.027613	-1.243433
C	1.396536	-4.741111	-2.431958
C	0.212597	-3.646308	-0.633324
C	0.183959	-5.080316	-3.015763
C	-0.991169	-3.984376	-1.235183
C	-1.013019	-4.697909	-2.426205
H	-2.960975	1.041253	-0.785141
H	-1.173753	2.032415	1.532668
H	-3.558682	-1.527998	1.011689
H	-2.389810	-1.228120	-0.261311
H	-1.839996	-1.691525	1.352514
H	-2.943766	1.579821	2.987149
H	-4.054046	0.224350	2.782843
H	-2.409857	-0.058520	3.348930
H	-4.575229	2.466270	1.128520
H	1.761549	0.990774	-1.502258
H	1.851173	-1.352351	-1.536540
H	3.456056	0.731269	1.855620
H	4.300355	-1.403930	2.758316
H	2.332205	-5.030138	-2.893276
H	0.212090	-3.097941	0.300439
H	0.179984	-5.638683	-3.942499
H	-1.918493	-3.688539	-0.761722
H	-1.955979	-4.956731	-2.888573

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	1.719226
Cl2	C15	1.719186
F3	C23	1.335425
O4	C14	1.346389
O4	C16	1.427398
O5	C14	1.206314
O6	C21	1.361763
O6	C24	1.378193
N7	C18	1.149872
C8	C10	1.524655
C8	C12	1.509322
C8	C9	1.487084
C8	C11	1.508213
C9	C13	1.478944
C9	H30	1.087497
C9	C10	1.514443
C10	C14	1.467959
C10	H31	1.083510
C11	H33	1.087197
C11	H34	1.091139
C11	H32	1.091098
C12	H35	1.090142
C12	H36	1.091289
C12	H37	1.090866
C13	H38	1.083953
C13	C15	1.324764
C16	C18	1.462905
C16	H39	1.093982
C16	C17	1.505921
C17	C20	1.390314
C17	C19	1.387257
C19	H40	1.082542
C19	C21	1.385477
C20	H41	1.082658
C20	C22	1.384884
C21	C23	1.387567
C22	H42	1.081865
C22	C23	1.379295
C24	C25	1.386252
C24	C26	1.389438
C25	H43	1.082510
C25	C27	1.387887
C26	H44	1.082876
C26	C28	1.387652
C27	H45	1.081956
C27	C29	1.388009
C28	C29	1.388575
C28	H46	1.082411
C29	H47	1.081641

Solvation input


CPCM Dielectric	-0.03623926Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2149.92264720	Eh
Nuclear Repulsion	2992.49407293	Eh
Electronic Energy	-5142.41672012	Eh
One Electron Energy	-8898.19745281	Eh
Two Electron Energy	3755.78073269	Eh
Potential Energy	-4293.39267086	Eh
Kinetic Energy	2143.47002366	Eh
Virial Ratio	2.00301036
Dispersion correction	-0.026714175	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.69423	7.57475	-2.11948
y	-28.21426	26.99674	-1.21752
z	3.64688	-2.80751	0.83938
μ [Debye]			6.56901

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.9226472	Eh
Final Single Point Energy	-2149.94936137
CPCM Dielectric	-0.03623926	Eh
Nuclear Repulsion	2992.49407293	Eh
Dispersion correction	-0.026714175	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License