Cyfluthrin_CONF187_octanol

Title:	Cyfluthrin_CONF187_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455074
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_CONF187_octanol
Cl	-4.612933	4.313100	1.521442
Cl	-4.243099	6.532337	-0.287358
F	1.072253	-4.804915	-1.119727
O	0.805489	1.449725	-0.584149
O	-0.754482	0.849519	0.898161
O	1.285090	-4.040918	1.475901
N	4.091734	1.433759	-0.745133
C	-2.620605	1.753576	-1.496537
C	-2.644015	2.781244	-0.401276
C	-1.315876	2.291407	-0.938759
C	-2.942795	2.155378	-2.915056
C	-3.082953	0.358354	-1.158470
C	-3.029239	4.175121	-0.658659
C	-0.444723	1.460284	-0.091111
C	-3.849940	4.898980	0.093602
C	1.749189	0.621160	0.080233
C	1.558629	-0.839811	-0.249514
C	3.055317	1.086106	-0.393117
C	1.522270	-1.776766	0.773811
C	1.433449	-1.245982	-1.572618
C	1.361986	-3.119058	0.476731
C	1.263291	-2.587293	-1.876176
C	1.228542	-3.506905	-0.849491
C	2.309338	-4.940922	1.621836
C	3.571540	-4.747411	1.077342
C	2.030556	-6.068620	2.383367
C	4.554661	-5.704148	1.294237
C	3.024933	-7.010090	2.594585
C	4.290417	-6.837331	2.047960
H	-2.911997	2.391152	0.574228
H	-0.784744	2.965199	-1.601655
H	-2.551305	1.413576	-3.612747
H	-4.022685	2.209504	-3.061991
H	-2.517871	3.117840	-3.195315
H	-2.530893	-0.386100	-1.734457
H	-2.982039	0.112515	-0.104053
H	-4.138376	0.255094	-1.415763
H	-2.612868	4.663015	-1.532461
H	1.719026	0.773672	1.164144
H	1.616742	-1.470831	1.808894
H	1.468628	-0.524022	-2.378914
H	1.160349	-2.917671	-2.901461
H	3.806691	-3.865321	0.495293
H	1.042164	-6.204993	2.804207
H	5.537528	-5.551995	0.867098
H	2.803820	-7.889289	3.185836
H	5.061833	-7.578230	2.209597

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	1.721668
Cl2	C15	1.722661
F3	C23	1.335022
O4	C14	1.343960
O4	C16	1.420737
O5	C14	1.203181
O6	C24	1.371272
O6	C21	1.361646
N7	C18	1.148450
C8	C11	1.509121
C8	C12	1.508211
C8	C10	1.517464
C8	C9	1.502081
C9	C13	1.468856
C9	H30	1.084248
C9	C10	1.514193
C10	H31	1.084218
C10	C14	1.472474
C11	H34	1.088778
C11	H33	1.091184
C11	H32	1.091012
C12	H37	1.091229
C12	H35	1.091212
C12	H36	1.087389
C13	C15	1.327938
C13	H38	1.083944
C16	C17	1.509796
C16	H39	1.095004
C16	C18	1.464993
C17	C19	1.387948
C17	C20	1.389694
C19	H40	1.083475
C19	C21	1.384086
C20	H41	1.082856
C20	C22	1.385719
C21	C23	1.388199
C22	H42	1.082107
C22	C23	1.378759
C24	C26	1.389011
C24	C25	1.388191
C25	H43	1.082663
C25	C27	1.388854
C26	C28	1.385556
C26	H44	1.082877
C27	H45	1.082417
C27	C29	1.386372
C28	C29	1.389278
C28	H46	1.082340
C29	H47	1.081730

Solvation input


CPCM Dielectric	-0.03314283Eh
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	-2149.93942260	Eh
Nuclear Repulsion	2837.36114934	Eh
Electronic Energy	-4987.30057194	Eh
One Electron Energy	-8587.78796921	Eh
Two Electron Energy	3600.48739727	Eh
Potential Energy	-4293.40803809	Eh
Kinetic Energy	2143.46861549	Eh
Virial Ratio	2.00301885
Dispersion correction	-0.023653260	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.97149	-12.50214	-0.53065
y	-25.77525	25.32589	-0.44936
z	-9.43454	8.23435	-1.20019
μ [Debye]			3.52567

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.9394226	Eh
Final Single Point Energy	-2149.96307586
CPCM Dielectric	-0.03314283	Eh
Nuclear Repulsion	2837.36114934	Eh
Dispersion correction	-0.023653260	Eh

Report data

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