Cyfluthrin_CONF271_octanol

Title:	Cyfluthrin_CONF271_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455103
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_CONF271_octanol
Cl	-2.779294	3.264440	-2.564469
Cl	-5.375853	4.147308	-1.656173
F	4.465212	-1.936967	2.624031
O	-0.008668	0.581802	-0.905464
O	0.831778	2.584726	-0.374044
O	2.270407	-3.238316	1.949806
N	0.763139	-1.587444	-3.280136
C	-1.603810	2.643146	1.602489
C	-1.915701	3.450774	0.390392
C	-1.421389	2.032273	0.217116
C	-2.742373	2.064699	2.406215
C	-0.410293	3.020101	2.443953
C	-3.307172	3.783146	0.011401
C	-0.089280	1.808663	-0.362385
C	-3.758955	3.738730	-1.233494
C	1.256942	0.192091	-1.431573
C	2.141419	-0.382493	-0.354408
C	0.961782	-0.804831	-2.463211
C	1.766569	-1.564393	0.276224
C	3.295009	0.283514	0.031609
C	2.563199	-2.101111	1.272313
C	4.084996	-0.235317	1.047822
C	3.714781	-1.417767	1.649217
C	1.696410	-4.303565	1.303060
C	0.786174	-5.053277	2.033646
C	2.036793	-4.663856	0.004986
C	0.204114	-6.171245	1.453962
C	1.434220	-5.776031	-0.565964
C	0.518044	-6.533373	0.151047
H	-1.186194	4.217653	0.140857
H	-2.163288	1.289946	-0.053684
H	-3.583979	1.756307	1.785086
H	-2.407631	1.189141	2.964895
H	-3.110154	2.795758	3.128787
H	-0.730156	3.682579	3.249643
H	0.038015	2.137968	2.904430
H	0.363432	3.540229	1.885545
H	-3.992402	4.105723	0.787281
H	1.756510	1.030539	-1.925808
H	0.856935	-2.077031	-0.015207
H	3.585105	1.205722	-0.454207
H	4.987490	0.270688	1.365500
H	0.539786	-4.763807	3.047977
H	2.759676	-4.093052	-0.564508
H	-0.504928	-6.756054	2.025704
H	1.691923	-6.052069	-1.580661
H	0.054098	-7.399806	-0.301676

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	1.719355
Cl2	C15	1.720451
F3	C23	1.335282
O4	C14	1.344106
O4	C16	1.424933
O5	C14	1.204474
O6	C21	1.355714
O6	C24	1.372045
N7	C18	1.148612
C8	C9	1.489536
C8	C12	1.508191
C8	C11	1.508941
C8	C10	1.525025
C9	C13	1.479965
C9	H30	1.087452
C9	C10	1.512122
C10	C14	1.469809
C10	H31	1.083880
C11	H33	1.091227
C11	H32	1.090508
C11	H34	1.091705
C12	H35	1.091021
C12	H37	1.086740
C12	H36	1.091411
C13	C15	1.325083
C13	H38	1.084244
C16	C17	1.507558
C16	H39	1.093998
C16	C18	1.464667
C17	C20	1.386847
C17	C19	1.391078
C19	C21	1.383791
C19	H40	1.084050
C20	C22	1.387787
C20	H41	1.081961
C21	C23	1.391099
C22	C23	1.377288
C22	H42	1.082338
C24	C25	1.387211
C24	C26	1.389484
C25	H43	1.083221
C25	C27	1.387328
C26	H44	1.082913
C26	C28	1.387808
C27	C29	1.388264
C27	H45	1.082419
C28	C29	1.388182
C28	H46	1.082690
C29	H47	1.082086

Solvation input


CPCM Dielectric	-0.03008477Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2149.93726069	Eh
Nuclear Repulsion	2922.29820885	Eh
Electronic Energy	-5072.23546954	Eh
One Electron Energy	-8758.08740041	Eh
Two Electron Energy	3685.85193086	Eh
Potential Energy	-4293.40830284	Eh
Kinetic Energy	2143.47104215	Eh
Virial Ratio	2.00301670
Dispersion correction	-0.024538674	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.19991	-6.58933	-0.38942
y	-12.04233	12.79662	0.75429
z	20.40940	-18.83856	1.57084
μ [Debye]			4.53848

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93726069	Eh
Final Single Point Energy	-2149.96179936
CPCM Dielectric	-0.03008477	Eh
Nuclear Repulsion	2922.29820885	Eh
Dispersion correction	-0.024538674	Eh

Report data

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