Cyfluthrin_CONF279_water

Title:	Cyfluthrin_CONF279_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455250
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_CONF279_water
Cl	-2.789856	3.240125	-2.548641
Cl	-5.370901	4.185288	-1.656683
F	4.564954	-1.890914	2.451764
O	-0.053673	0.688273	-0.853151
O	0.879360	2.668200	-0.384592
O	2.277170	-3.140736	1.950829
N	0.480262	-1.549810	-3.211842
C	-1.525744	2.919549	1.621406
C	-1.870879	3.633777	0.362704
C	-1.376747	2.204879	0.283312
C	-2.641069	2.391758	2.489941
C	-0.320202	3.372357	2.405789
C	-3.271159	3.935637	-0.006641
C	-0.071306	1.928225	-0.328877
C	-3.746634	3.805387	-1.236185
C	1.165999	0.246224	-1.441951
C	2.098501	-0.336891	-0.411544
C	0.769391	-0.762141	-2.425321
C	1.732437	-1.493548	0.268720
C	3.294950	0.299925	-0.117997
C	2.574333	-2.024731	1.229055
C	4.135052	-0.218048	0.857513
C	3.767845	-1.371816	1.514305
C	1.759907	-4.239237	1.301127
C	0.804749	-4.977100	1.983435
C	2.201016	-4.629974	0.043608
C	0.280783	-6.119322	1.394898
C	1.659261	-5.768536	-0.535917
C	0.699174	-6.516392	0.132498
H	-1.148363	4.378977	0.038778
H	-2.129165	1.449311	0.091415
H	-3.015624	3.174742	3.151503
H	-3.481489	2.012748	1.907993
H	-2.277759	1.575051	3.115470
H	0.441183	3.846463	1.791247
H	-0.634320	4.102388	3.153809
H	0.139060	2.536149	2.935000
H	-3.940429	4.306100	0.761489
H	1.662342	1.055037	-1.986285
H	0.794123	-1.989884	0.047518
H	3.581128	1.198737	-0.647524
H	5.072243	0.266480	1.097360
H	0.476959	-4.661028	2.965456
H	2.956661	-4.062399	-0.484637
H	-0.464697	-6.694862	1.927489
H	1.997957	-6.072701	-1.517523
H	0.282110	-7.402196	-0.327234

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	1.719734
Cl2	C15	1.720287
F3	C23	1.335543
O4	C14	1.346349
O4	C16	1.424673
O5	C14	1.205999
O6	C21	1.361885
O6	C24	1.377090
N7	C18	1.150058
C8	C9	1.487807
C8	C12	1.507854
C8	C11	1.508929
C8	C10	1.524286
C9	C13	1.479297
C9	H30	1.087327
C9	C10	1.514008
C10	C14	1.468158
C10	H31	1.083439
C11	H34	1.091005
C11	H33	1.090238
C11	H32	1.091338
C12	H36	1.091398
C12	H35	1.087265
C12	H37	1.090976
C13	C15	1.324696
C13	H38	1.084061
C16	H39	1.093999
C16	C18	1.463255
C16	C17	1.507090
C17	C20	1.386793
C17	C19	1.390905
C19	C21	1.383180
C19	H40	1.084303
C20	C22	1.387691
C20	H41	1.081739
C21	C23	1.390013
C22	C23	1.377460
C22	H42	1.081952
C24	C25	1.386475
C24	C26	1.388743
C25	H43	1.082457
C25	C27	1.387655
C26	H44	1.082674
C26	C28	1.387686
C27	H45	1.081961
C27	C29	1.387937
C28	C29	1.388465
C28	H46	1.082027
C29	H47	1.081640

Solvation input


CPCM Dielectric	-0.03591443Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2149.92320445	Eh
Nuclear Repulsion	2918.88199153	Eh
Electronic Energy	-5068.80519599	Eh
One Electron Energy	-8751.36498312	Eh
Two Electron Energy	3682.55978714	Eh
Potential Energy	-4293.38336770	Eh
Kinetic Energy	2143.46016325	Eh
Virial Ratio	2.00301524
Dispersion correction	-0.024497574	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.07560	-7.36721	-0.29161
y	-10.46846	11.37927	0.91081
z	20.43290	-18.91353	1.51937
μ [Debye]			4.56329

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92320445	Eh
Final Single Point Energy	-2149.94770203
CPCM Dielectric	-0.03591443	Eh
Nuclear Repulsion	2918.88199153	Eh
Dispersion correction	-0.024497574	Eh

Report data

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