Cyfluthrin_CONF106_octanol

Title:	Cyfluthrin_CONF106_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455023
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_CONF106_octanol
Cl	-5.195043	2.913900	0.983509
Cl	-5.243330	5.444729	-0.401306
F	3.364462	-3.702065	-1.241116
O	1.086425	2.088977	-0.151351
O	-0.496644	0.855716	0.831588
O	3.082443	-3.258692	1.472504
N	4.223683	2.896001	0.404865
C	-1.967612	1.668889	-1.869732
C	-2.573697	2.373948	-0.689114
C	-1.074786	2.417546	-0.897585
C	-2.082813	2.263859	-3.251946
C	-1.996416	0.160728	-1.872111
C	-3.329762	3.623996	-0.833789
C	-0.185876	1.695214	0.028002
C	-4.435348	3.940417	-0.171444
C	2.077041	1.420158	0.614033
C	2.368053	0.028972	0.101844
C	3.272111	2.259352	0.493526
C	2.502845	-1.016902	1.003509
C	2.531585	-0.195129	-1.258767
C	2.840631	-2.284635	0.557472
C	2.845890	-1.464760	-1.715500
C	3.014286	-2.488023	-0.807075
C	2.488765	-4.490209	1.366257
C	3.201126	-5.558858	1.893108
C	1.229965	-4.676825	0.813565
C	2.651046	-6.830234	1.854700
C	0.695887	-5.958564	0.776282
C	1.399687	-7.038644	1.289291
H	-2.902923	1.714542	0.105977
H	-0.662878	3.344185	-1.281291
H	-1.963825	3.346418	-3.265884
H	-1.313803	1.845535	-3.903561
H	-3.053475	2.027163	-3.691442
H	-2.012438	-0.274013	-0.874839
H	-2.892327	-0.185180	-2.390481
H	-1.132198	-0.242860	-2.403526
H	-2.955450	4.363056	-1.532303
H	1.804890	1.385945	1.674206
H	2.367420	-0.850839	2.065656
H	2.429234	0.611616	-1.973130
H	2.986557	-1.656651	-2.771257
H	4.179624	-5.392272	2.326284
H	0.659913	-3.843711	0.420333
H	3.211344	-7.662321	2.261388
H	-0.284101	-6.108143	0.341684
H	0.976492	-8.033788	1.251401

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	1.721857
Cl2	C15	1.722970
F3	C23	1.336006
O4	C16	1.419314
O4	C14	1.343863
O5	C14	1.202948
O6	C24	1.371268
O6	C21	1.358140
N7	C18	1.148334
C8	C12	1.508438
C8	C10	1.517463
C8	C11	1.509230
C8	C9	1.502766
C9	C10	1.513967
C9	C13	1.468055
C9	H30	1.084147
C10	H31	1.084232
C10	C14	1.472629
C11	H33	1.091317
C11	H32	1.089168
C11	H34	1.091497
C12	H37	1.091860
C12	H36	1.091337
C12	H35	1.088029
C13	C15	1.327081
C13	H38	1.083624
C16	H39	1.095081
C16	C18	1.465251
C16	C17	1.510769
C17	C20	1.388606
C17	C19	1.387451
C19	H40	1.083547
C19	C21	1.385711
C20	H41	1.082418
C20	C22	1.385408
C21	C23	1.390508
C22	H42	1.082235
C22	C23	1.378644
C24	C25	1.388179
C24	C26	1.387397
C25	H43	1.082982
C25	C27	1.385807
C26	H44	1.083360
C26	C28	1.389059
C27	H45	1.082450
C27	C29	1.388892
C28	H46	1.082417
C28	C29	1.387474
C29	H47	1.082054

Solvation input


CPCM Dielectric	-0.03328310Eh
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	-2149.93875798	Eh
Nuclear Repulsion	2858.10749097	Eh
Electronic Energy	-5008.04624895	Eh
One Electron Energy	-8629.24089111	Eh
Two Electron Energy	3621.19464216	Eh
Potential Energy	-4293.40086329	Eh
Kinetic Energy	2143.46210531	Eh
Virial Ratio	2.00302158
Dispersion correction	-0.023763092	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.53816	-11.45061	-0.91244
y	-22.54018	21.87866	-0.66151
z	-12.16448	10.68792	-1.47656
μ [Debye]			4.72145

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93875798	Eh
Final Single Point Energy	-2149.96252107
CPCM Dielectric	-0.0332831	Eh
Nuclear Repulsion	2858.10749097	Eh
Dispersion correction	-0.023763092	Eh

Report data

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