Cyfluthrin_CONF209_octanol

Title:	Cyfluthrin_CONF209_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455084
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_CONF209_octanol
Cl	-1.978446	4.671284	-0.183858
Cl	-4.843909	4.894561	-0.451433
F	3.999436	-3.447072	1.218572
O	0.811075	1.456369	-1.149578
O	0.399780	1.480746	1.043942
O	2.004845	-3.457712	-0.625055
N	3.429963	1.892080	-3.122738
C	-2.367052	0.335609	-0.067214
C	-2.492579	1.703181	0.514293
C	-1.420811	1.446343	-0.513185
C	-3.366599	-0.108622	-1.106612
C	-1.867244	-0.789346	0.804437
C	-3.630753	2.590847	0.188616
C	-0.013173	1.468404	-0.086188
C	-3.500702	3.875718	-0.108726
C	2.199693	1.430056	-0.864615
C	2.669647	0.109440	-0.297579
C	2.864051	1.690850	-2.143871
C	2.098709	-1.083899	-0.723872
C	3.683486	0.098959	0.647764
C	2.543584	-2.282743	-0.198404
C	4.148706	-1.101999	1.162942
C	3.575499	-2.277634	0.732639
C	1.255299	-4.198559	0.250827
C	0.713614	-3.675897	1.417833
C	1.030569	-5.522579	-0.104213
C	-0.048932	-4.499779	2.236329
C	0.263875	-6.328838	0.721672
C	-0.276198	-5.825208	1.898417
H	-2.125911	1.808443	1.532840
H	-1.595579	1.813317	-1.518453
H	-2.936573	-0.881434	-1.745918
H	-4.252231	-0.531955	-0.628609
H	-3.694000	0.706999	-1.752262
H	-1.332005	-1.531630	0.208995
H	-1.207955	-0.454555	1.603090
H	-2.713306	-1.295198	1.273390
H	-4.633109	2.179049	0.227279
H	2.477222	2.243295	-0.184640
H	1.303699	-1.100552	-1.459941
H	4.119268	1.029092	0.989280
H	4.943672	-1.123780	1.896888
H	0.868267	-2.641812	1.699244
H	1.456184	-5.915413	-1.019173
H	-0.467473	-4.091597	3.147275
H	0.094437	-7.361152	0.443705
H	-0.868905	-6.460079	2.543495

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	1.719254
Cl2	C15	1.720376
F3	C23	1.335454
O4	C16	1.417800
O4	C14	1.345484
O5	C14	1.203277
O6	C21	1.361184
O6	C24	1.370344
N7	C18	1.148447
C8	C9	1.491362
C8	C10	1.525776
C8	C12	1.508346
C8	C11	1.508901
C9	H30	1.087641
C9	C13	1.479681
C9	C10	1.506773
C10	H31	1.084333
C10	C14	1.471142
C11	H32	1.091271
C11	H33	1.091807
C11	H34	1.090547
C12	H37	1.091615
C12	H35	1.091796
C12	H36	1.088390
C13	C15	1.325224
C13	H38	1.084338
C16	C18	1.464883
C16	C17	1.512089
C16	H39	1.095786
C17	C19	1.389875
C17	C20	1.386237
C19	H40	1.083566
C19	C21	1.382482
C20	C22	1.387133
C20	H41	1.082445
C21	C23	1.389862
C22	C23	1.376897
C22	H42	1.082184
C24	C26	1.389095
C24	C25	1.388705
C25	H43	1.082793
C25	C27	1.389314
C26	C28	1.385626
C26	H44	1.082875
C27	H45	1.082410
C27	C29	1.386577
C28	H46	1.082426
C28	C29	1.389263
C29	H47	1.081891

Solvation input


CPCM Dielectric	-0.03225436Eh
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	-2149.93682010	Eh
Nuclear Repulsion	2980.70152524	Eh
Electronic Energy	-5130.63834534	Eh
One Electron Energy	-8874.51011028	Eh
Two Electron Energy	3743.87176494	Eh
Potential Energy	-4293.41504582	Eh
Kinetic Energy	2143.47822572	Eh
Virial Ratio	2.00301314
Dispersion correction	-0.026714029	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.00063	3.49246	-1.50817
y	-31.55974	30.75836	-0.80138
z	6.35331	-5.00117	1.35214
μ [Debye]			5.53684

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.9368201	Eh
Final Single Point Energy	-2149.96353413
CPCM Dielectric	-0.03225436	Eh
Nuclear Repulsion	2980.70152524	Eh
Dispersion correction	-0.026714029	Eh

Report data

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