Cyfluthrin_CONF126_octanol

Title:	Cyfluthrin_CONF126_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455038
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_CONF126_octanol
Cl	-5.509684	2.133182	-0.377929
Cl	-5.405054	5.016066	-0.428557
F	4.204426	-2.737565	-2.015765
O	0.771854	1.726873	0.659212
O	-0.771449	0.171487	0.214293
O	2.532327	-3.749987	-0.269272
N	3.139284	2.179720	2.896611
C	-1.390400	2.177219	-2.153855
C	-2.436956	2.296057	-1.083594
C	-0.969733	2.377026	-0.709729
C	-1.120118	3.338006	-3.079864
C	-1.222342	0.835996	-2.823845
C	-3.251501	3.506353	-0.920435
C	-0.360390	1.294763	0.080225
C	-4.543264	3.536671	-0.619277
C	1.518315	0.773690	1.406140
C	2.281305	-0.168447	0.507331
C	2.426449	1.572992	2.231598
C	2.044639	-1.533828	0.597630
C	3.172539	0.333787	-0.431741
C	2.716288	-2.408452	-0.242496
C	3.828028	-0.533622	-1.291147
C	3.592620	-1.886903	-1.187605
C	2.198613	-4.445349	0.864101
C	2.794273	-4.198327	2.094242
C	1.275306	-5.469294	0.712412
C	2.439789	-4.982870	3.182839
C	0.942114	-6.253847	1.806610
C	1.515574	-6.009974	3.046857
H	-2.921198	1.361381	-0.823670
H	-0.586011	3.365350	-0.483391
H	-0.131015	3.234920	-3.529225
H	-1.851532	3.360591	-3.889852
H	-1.147392	4.303879	-2.577046
H	-0.186239	0.684482	-3.132922
H	-1.512574	-0.002075	-2.194371
H	-1.841451	0.798083	-3.721712
H	-2.760382	4.464618	-1.041097
H	0.871513	0.211133	2.087052
H	1.332287	-1.910347	1.321138
H	3.363098	1.397057	-0.506315
H	4.522208	-0.162395	-2.033784
H	3.527743	-3.410375	2.211803
H	0.829348	-5.653005	-0.257176
H	2.898287	-4.789682	4.144093
H	0.225029	-7.055401	1.685136
H	1.247906	-6.618477	3.900527

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	1.721046
Cl2	C15	1.722691
F3	C23	1.335583
O4	C14	1.343101
O4	C16	1.422555
O5	C14	1.203617
O6	C21	1.354354
O6	C24	1.370922
N7	C18	1.148257
C8	C9	1.501619
C8	C11	1.509295
C8	C10	1.517361
C8	C12	1.508645
C9	C13	1.467965
C9	C10	1.516270
C9	H30	1.084283
C10	H31	1.084092
C10	C14	1.471944
C11	H34	1.089257
C11	H32	1.091273
C11	H33	1.091585
C12	H36	1.087582
C12	H35	1.091785
C12	H37	1.091283
C13	H38	1.083526
C13	C15	1.326751
C16	H39	1.094744
C16	C17	1.509183
C16	C18	1.464572
C17	C19	1.388679
C17	C20	1.388666
C19	C21	1.386323
C19	H40	1.082902
C20	H41	1.082782
C20	C22	1.385873
C21	C23	1.390396
C22	C23	1.377500
C22	H42	1.082222
C24	C25	1.388912
C24	C26	1.387072
C25	C27	1.387880
C25	H43	1.082898
C26	C28	1.387015
C26	H44	1.082926
C27	H45	1.082382
C27	C29	1.388383
C28	C29	1.388000
C28	H46	1.082338
C29	H47	1.081977

Solvation input


CPCM Dielectric	-0.03234876Eh
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	-2149.93906185	Eh
Nuclear Repulsion	2865.31810180	Eh
Electronic Energy	-5015.25716366	Eh
One Electron Energy	-8643.73879606	Eh
Two Electron Energy	3628.48163240	Eh
Potential Energy	-4293.41073414	Eh
Kinetic Energy	2143.47167228	Eh
Virial Ratio	2.00301725
Dispersion correction	-0.023431052	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.54177	-16.63888	-0.09711
y	-13.26789	13.30255	0.03466
z	-5.26702	4.37892	-0.88810
μ [Debye]			2.27254

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93906185	Eh
Final Single Point Energy	-2149.96249291
CPCM Dielectric	-0.03234876	Eh
Nuclear Repulsion	2865.3181018	Eh
Dispersion correction	-0.023431052	Eh

Report data

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