Cyfluthrin_CONF318_octanol

Title:	Cyfluthrin_CONF318_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455122
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_CONF318_octanol
Cl	-3.145030	2.178389	-2.438618
Cl	-5.846744	2.422799	-1.441530
F	5.033259	-2.503767	2.171306
O	0.489750	1.017146	-0.213107
O	0.478915	3.163477	-0.859192
O	2.603417	-3.359308	1.651217
N	1.119636	-0.389090	-3.179999
C	-1.627278	3.295293	1.536405
C	-2.263027	3.456598	0.199423
C	-1.336444	2.285394	0.431960
C	-2.454842	2.766735	2.681918
C	-0.572441	4.284585	1.963630
C	-3.703125	3.209748	-0.031872
C	-0.050648	2.249484	-0.282475
C	-4.171033	2.676322	-1.151447
C	1.703912	0.768472	-0.906718
C	2.594306	-0.113497	-0.071339
C	1.366036	0.119823	-2.179786
C	2.130357	-1.345560	0.383105
C	3.875580	0.312800	0.237225
C	2.959753	-2.158652	1.136339
C	4.708277	-0.493269	1.001921
C	4.245394	-1.712536	1.437014
C	1.632742	-4.114411	1.039334
C	0.627322	-4.626771	1.843038
C	1.687107	-4.408783	-0.316661
C	-0.338568	-5.449508	1.279867
C	0.707783	-5.221888	-0.867927
C	-0.306639	-5.743825	-0.075700
H	-1.840443	4.242943	-0.421499
H	-1.799308	1.315271	0.573367
H	-1.813105	2.311670	3.438310
H	-3.007093	3.577231	3.161895
H	-3.176612	2.012040	2.367352
H	0.155476	3.814940	2.627680
H	-0.032205	4.725008	1.127954
H	-1.039425	5.102924	2.514896
H	-4.417078	3.503439	0.729309
H	2.226778	1.699024	-1.142722
H	1.124968	-1.672707	0.144959
H	4.234489	1.270990	-0.114924
H	5.712434	-0.176488	1.251523
H	0.605461	-4.390130	2.899366
H	2.481871	-4.015140	-0.938531
H	-1.122588	-5.854460	1.906592
H	0.744747	-5.452663	-1.924666
H	-1.064976	-6.379850	-0.512889

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	1.719718
Cl2	C15	1.719427
F3	C23	1.336399
O4	C16	1.420255
O4	C14	1.347404
O5	C14	1.203504
O6	C21	1.354123
O6	C24	1.373605
N7	C18	1.148970
C8	C11	1.508786
C8	C12	1.507946
C8	C9	1.489200
C8	C10	1.524559
C9	H30	1.087410
C9	C13	1.479295
C9	C10	1.511406
C10	H31	1.084148
C10	C14	1.471387
C11	H33	1.091908
C11	H32	1.091348
C11	H34	1.090627
C12	H37	1.091626
C12	H35	1.091509
C12	H36	1.088201
C13	C15	1.325492
C13	H38	1.084149
C16	C18	1.468199
C16	H39	1.093167
C16	C17	1.506164
C17	C20	1.385137
C17	C19	1.392748
C19	H40	1.083765
C19	C21	1.384333
C20	H41	1.082106
C20	C22	1.388485
C21	C23	1.393663
C22	H42	1.082120
C22	C23	1.374838
C24	C26	1.388644
C24	C25	1.385396
C25	H43	1.082731
C25	C27	1.388165
C26	H44	1.083202
C26	C28	1.387123
C27	H45	1.082339
C27	C29	1.387517
C28	H46	1.082276
C28	C29	1.388918
C29	H47	1.082006

Solvation input


CPCM Dielectric	-0.03149025Eh
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	-2149.93710341	Eh
Nuclear Repulsion	2910.29898540	Eh
Electronic Energy	-5060.23608881	Eh
One Electron Energy	-8734.20321608	Eh
Two Electron Energy	3673.96712727	Eh
Potential Energy	-4293.40041496	Eh
Kinetic Energy	2143.46331154	Eh
Virial Ratio	2.00302025
Dispersion correction	-0.023756989	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.03170	-6.30428	-0.27259
y	1.15574	-0.38408	0.77165
z	19.84960	-17.60060	2.24900
μ [Debye]			6.08321

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93710341	Eh
Final Single Point Energy	-2149.9608604
CPCM Dielectric	-0.03149025	Eh
Nuclear Repulsion	2910.2989854	Eh
Dispersion correction	-0.023756989	Eh

Report data

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