Cyfluthrin_CONF341_octanol

Title:	Cyfluthrin_CONF341_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455132
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_CONF341_octanol
Cl	-2.772149	2.198989	-2.547580
Cl	-5.578317	2.455263	-1.919732
F	4.884327	-2.388234	2.337445
O	0.486917	0.941105	-0.493810
O	0.669387	3.161120	-0.242731
O	2.884863	-3.502200	1.030400
N	1.598976	-0.142539	-3.435985
C	-1.805462	2.781244	1.650743
C	-2.254283	3.241617	0.308235
C	-1.342417	2.037473	0.403338
C	-2.776317	2.019837	2.520309
C	-0.848497	3.640981	2.438625
C	-3.645427	3.061600	-0.162626
C	0.025123	2.151018	-0.126087
C	-3.955529	2.628682	-1.376183
C	1.804543	0.847836	-1.025109
C	2.651270	-0.027630	-0.139739
C	1.677860	0.291893	-2.375737
C	2.337638	-1.376423	0.003334
C	3.716728	0.523013	0.554571
C	3.086247	-2.175127	0.850127
C	4.482043	-0.276264	1.393013
C	4.157933	-1.605815	1.534083
C	1.628665	-4.039931	0.892107
C	1.524170	-5.218704	0.169486
C	0.515761	-3.471030	1.498523
C	0.287267	-5.837728	0.054254
C	-0.716377	-4.094076	1.362892
C	-0.837089	-5.276001	0.643226
H	-1.772032	4.144695	-0.058828
H	-1.805187	1.068478	0.254159
H	-3.442807	1.374699	1.946322
H	-2.240380	1.389121	3.231656
H	-3.396276	2.711727	3.094326
H	-0.192637	3.026022	3.058403
H	-0.225044	4.277136	1.814350
H	-1.413314	4.293938	3.107093
H	-4.458227	3.323375	0.505721
H	2.262296	1.836104	-1.121455
H	1.511837	-1.807359	-0.550670
H	3.959499	1.572085	0.446397
H	5.320806	0.134119	1.940119
H	2.403979	-5.650036	-0.292237
H	0.600135	-2.555492	2.071377
H	0.205699	-6.760833	-0.505485
H	-1.586696	-3.651242	1.830574
H	-1.801215	-5.757562	0.545537

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	1.719650
Cl2	C15	1.720163
F3	C23	1.336121
O4	C16	1.423768
O4	C14	1.346240
O5	C14	1.203739
O6	C24	1.373431
O6	C21	1.354318
N7	C18	1.148512
C8	C12	1.508538
C8	C9	1.488527
C8	C11	1.509452
C8	C10	1.524344
C9	C13	1.479661
C9	H30	1.087590
C9	C10	1.513442
C10	C14	1.470833
C10	H31	1.084141
C11	H33	1.091350
C11	H32	1.090813
C11	H34	1.092042
C12	H36	1.087707
C12	H35	1.091994
C12	H37	1.091889
C13	H38	1.084370
C13	C15	1.325255
C16	C18	1.466055
C16	H39	1.093386
C16	C17	1.505745
C17	C19	1.392149
C17	C20	1.385812
C19	C21	1.383980
C19	H40	1.083777
C20	H41	1.082216
C20	C22	1.388357
C21	C23	1.392991
C22	H42	1.082249
C22	C23	1.375738
C24	C26	1.389224
C24	C25	1.386581
C25	H43	1.083189
C25	C27	1.387947
C26	H44	1.083278
C26	C28	1.387352
C27	H45	1.082628
C27	C29	1.388021
C28	C29	1.389042
C28	H46	1.082720
C29	H47	1.082120

Solvation input


CPCM Dielectric	-0.03111242Eh
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	-2149.93661052	Eh
Nuclear Repulsion	2939.54182466	Eh
Electronic Energy	-5089.47843518	Eh
One Electron Energy	-8792.36295141	Eh
Two Electron Energy	3702.88451623	Eh
Potential Energy	-4293.39568907	Eh
Kinetic Energy	2143.45907855	Eh
Virial Ratio	2.00302200
Dispersion correction	-0.024086321	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.23019	-2.15427	-0.92408
y	-1.48730	2.13369	0.64639
z	23.90520	-21.46174	2.44346
μ [Debye]			6.84035

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93661052	Eh
Final Single Point Energy	-2149.96069684
CPCM Dielectric	-0.03111242	Eh
Nuclear Repulsion	2939.54182466	Eh
Dispersion correction	-0.024086321	Eh

Report data

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