Cyfluthrin_beta_CONF41_gas

Title:	Cyfluthrin_beta_CONF41_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455428
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_CONF41_gas
Cl	-5.230428	1.405189	-0.429055
Cl	-5.647832	4.177080	0.256100
F	4.498567	-2.799604	1.756006
O	1.181034	2.070730	-0.315038
O	-0.217793	0.362836	-0.675876
O	3.145266	-3.369030	-0.441270
N	3.910217	3.236729	-1.772186
C	-1.517758	1.524978	1.957787
C	-2.352889	1.834358	0.750200
C	-0.878634	2.174575	0.744095
C	-1.249479	0.075594	2.281947
C	-1.635911	2.392258	3.188715
C	-3.336966	2.924701	0.732824
C	0.017954	1.417146	-0.151922
C	-4.571005	2.837811	0.251447
C	2.169655	1.408944	-1.098340
C	2.827672	0.284825	-0.338071
C	3.136886	2.445288	-1.465303
C	2.664919	-1.020800	-0.776912
C	3.559377	0.549623	0.812138
C	3.221709	-2.073709	-0.066222
C	4.131257	-0.494171	1.519985
C	3.955015	-1.790526	1.081066
C	2.006819	-3.889699	-0.990204
C	0.731757	-3.439706	-0.674009
C	2.185106	-4.956267	-1.859867
C	-0.364883	-4.064922	-1.249398
C	1.079294	-5.576556	-2.416616
C	-0.200739	-5.132131	-2.118513
H	-2.610169	0.969457	0.149416
H	-0.609062	3.217520	0.869435
H	-0.292307	-0.034390	2.795102
H	-2.027168	-0.298193	2.949548
H	-1.235581	-0.563029	1.402137
H	-2.502250	2.095729	3.781986
H	-0.749680	2.283046	3.815092
H	-1.741961	3.451907	2.959302
H	-3.044562	3.887311	1.133858
H	1.728772	1.022003	-2.022794
H	2.084946	-1.222847	-1.668267
H	3.696290	1.566515	1.156631
H	4.711340	-0.310051	2.414137
H	0.581108	-2.610967	0.005480
H	3.187104	-5.295360	-2.087537
H	-1.357670	-3.709483	-1.007962
H	1.222342	-6.409315	-3.092220
H	-1.062585	-5.613635	-2.559652

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	1.717652
Cl2	C15	1.718493
F3	C23	1.330125
O4	C14	1.344074
O4	C16	1.424393
O5	C14	1.200697
O6	C21	1.350689
O6	C24	1.366926
N7	C18	1.148302
C8	C12	1.510403
C8	C10	1.517730
C8	C9	1.500475
C8	C11	1.509227
C9	C13	1.468863
C9	C10	1.513014
C9	H30	1.084061
C10	C14	1.476623
C10	H31	1.084488
C11	H32	1.091606
C11	H34	1.087243
C11	H33	1.090967
C12	H37	1.089373
C12	H36	1.090725
C12	H35	1.091074
C13	C15	1.327451
C13	H38	1.083026
C16	C17	1.508191
C16	H39	1.094859
C16	C18	1.464311
C17	C20	1.388701
C17	C19	1.386985
C19	H40	1.082453
C19	C21	1.386980
C20	H41	1.082354
C20	C22	1.384774
C21	C23	1.390755
C22	H42	1.081621
C22	C23	1.379945
C24	C25	1.388617
C24	C26	1.387684
C25	H43	1.082224
C25	C27	1.387295
C26	H44	1.082043
C26	C28	1.384756
C27	C29	1.386088
C27	H45	1.081783
C28	H46	1.081846
C28	C29	1.387394
C29	H47	1.081309

Total SCF energy

	Value	Units
Total Energy	-2149.91359557	Eh
Nuclear Repulsion	2921.29544301	Eh
Electronic Energy	-5071.20903858	Eh
One Electron Energy	-8755.48424645	Eh
Two Electron Energy	3684.27520787	Eh
Potential Energy	-4293.44298417	Eh
Kinetic Energy	2143.52938859	Eh
Virial Ratio	2.00297836
Dispersion correction	-0.024534703	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.26827	-11.03136	-0.76308
y	-12.50644	12.14879	-0.35764
z	9.13514	-8.21330	0.92185
μ [Debye]			3.17471

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91359557	Eh
Final Single Point Energy	-2149.93813028
Nuclear Repulsion	2921.29544301	Eh
Dispersion correction	-0.024534703	Eh

Report data

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