Cyfluthrin_CONF28_gas

Title:	Cyfluthrin_CONF28_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454949
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_CONF28_gas
Cl	-4.695755	3.071368	1.214312
Cl	-5.528990	3.879845	-1.425297
F	5.069389	-3.565897	-0.236718
O	1.252536	1.368889	-0.789312
O	0.156171	1.454239	1.167626
O	2.465520	-3.492137	0.151612
N	3.851891	3.376979	-1.225320
C	-2.034773	0.120490	-0.690580
C	-2.419678	1.511764	-0.278258
C	-1.058154	1.267692	-0.886073
C	-2.612671	-0.478311	-1.950180
C	-1.810765	-0.901342	0.396962
C	-3.410827	2.300909	-1.021813
C	0.137849	1.387218	-0.029666
C	-4.406911	2.988761	-0.476561
C	2.508000	1.422800	-0.129682
C	3.220516	0.088099	-0.214721
C	3.263734	2.510614	-0.754253
C	2.484375	-1.072621	0.006754
C	4.584295	0.004878	-0.443230
C	3.105588	-2.310507	0.002095
C	5.213587	-1.233106	-0.449623
C	4.478279	-2.373459	-0.226941
C	1.286298	-3.575553	0.838278
C	0.275914	-4.333528	0.265640
C	1.113551	-2.991556	2.086510
C	-0.914362	-4.514588	0.953666
C	-0.087090	-3.168776	2.755891
C	-1.104089	-3.928404	2.195820
H	-2.403397	1.681623	0.792154
H	-0.905212	1.571433	-1.915800
H	-1.978749	-1.292178	-2.304684
H	-3.604698	-0.888489	-1.755720
H	-2.705796	0.238243	-2.765292
H	-1.453344	-0.466979	1.327362
H	-2.748795	-1.413800	0.614605
H	-1.095022	-1.663023	0.080540
H	-3.338649	2.332023	-2.101954
H	2.361740	1.686459	0.923695
H	1.418723	-1.028574	0.187471
H	5.173260	0.893985	-0.623986
H	6.277190	-1.312020	-0.629079
H	0.434145	-4.788102	-0.703482
H	1.907649	-2.411234	2.538521
H	-1.698752	-5.113088	0.509845
H	-0.222533	-2.713355	3.727764
H	-2.035804	-4.065650	2.727351

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	1.717354
Cl2	C15	1.718485
F3	C23	1.330945
O4	C14	1.349046
O4	C16	1.419228
O5	C14	1.199306
O6	C21	1.352143
O6	C24	1.367126
N7	C18	1.148225
C8	C10	1.519235
C8	C9	1.501268
C8	C11	1.509676
C8	C12	1.508996
C9	C10	1.510880
C9	H30	1.083928
C9	C13	1.469013
C10	H31	1.084430
C10	C14	1.475853
C11	H32	1.090830
C11	H33	1.090953
C11	H34	1.089279
C12	H35	1.087228
C12	H37	1.092048
C12	H36	1.090817
C13	H38	1.082997
C13	C15	1.327638
C16	C17	1.515367
C16	H39	1.095678
C16	C18	1.464432
C17	C19	1.392202
C17	C20	1.385292
C19	H40	1.081764
C19	C21	1.385023
C20	H41	1.081695
C20	C22	1.388760
C21	C23	1.393090
C22	H42	1.081519
C22	C23	1.375016
C24	C26	1.388876
C24	C25	1.386837
C25	H43	1.082068
C25	C27	1.386694
C26	C28	1.386007
C26	H44	1.082441
C27	H45	1.081872
C27	C29	1.386562
C28	C29	1.387444
C28	H46	1.081800
C29	H47	1.081413

Total SCF energy

	Value	Units
Total Energy	-2149.91286404	Eh
Nuclear Repulsion	2965.32435261	Eh
Electronic Energy	-5115.23721666	Eh
One Electron Energy	-8843.32074197	Eh
Two Electron Energy	3728.08352532	Eh
Potential Energy	-4293.42813338	Eh
Kinetic Energy	2143.51526934	Eh
Virial Ratio	2.00298463
Dispersion correction	-0.026897461	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.35792	-4.17190	-0.81397
y	-23.26886	21.88947	-1.37939
z	0.98986	-0.90031	0.08955
μ [Debye]			4.07743

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91286404	Eh
Final Single Point Energy	-2149.9397615
Nuclear Repulsion	2965.32435261	Eh
Dispersion correction	-0.026897461	Eh

Report data

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