Cyfluthrin_CONF37_octanol

Title:	Cyfluthrin_CONF37_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455140
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_CONF37_octanol
Cl	-5.237602	1.497828	0.466490
Cl	-5.603494	4.318211	-0.019046
F	4.186814	-2.782227	-2.146136
O	1.177572	1.997875	0.505018
O	-0.276728	0.308874	0.670273
O	3.086884	-3.502232	0.149571
N	3.984399	2.910920	1.957655
C	-1.435637	1.811444	-1.869523
C	-2.336673	1.966770	-0.677362
C	-0.863393	2.288829	-0.547204
C	-1.473811	2.831590	-2.980500
C	-1.153490	0.413899	-2.363744
C	-3.303662	3.066690	-0.573836
C	-0.006036	1.410060	0.266522
C	-4.541306	2.964303	-0.106321
C	2.149771	1.216454	1.192397
C	2.735673	0.147015	0.303418
C	3.171755	2.176023	1.614748
C	2.634854	-1.183565	0.682113
C	3.331409	0.492377	-0.903579
C	3.116703	-2.180512	-0.152664
C	3.830959	-0.497455	-1.733542
C	3.712869	-1.817667	-1.353408
C	1.996427	-4.055769	0.769182
C	0.695290	-3.638151	0.519569
C	2.250799	-5.112636	1.631445
C	-0.353408	-4.286391	1.157266
C	1.191055	-5.756876	2.251901
C	-0.114312	-5.344069	2.023693
H	-2.637187	1.032129	-0.217613
H	-0.590196	3.337847	-0.520576
H	-1.572858	3.855410	-2.621978
H	-0.555664	2.781087	-3.568313
H	-2.308959	2.630204	-3.654037
H	-1.232050	-0.345064	-1.588094
H	-1.868859	0.153028	-3.145732
H	-0.153710	0.351751	-2.798335
H	-2.987763	4.051411	-0.897339
H	1.728204	0.770064	2.098638
H	2.173209	-1.443666	1.626972
H	3.414174	1.528581	-1.206607
H	4.301893	-0.248809	-2.675742
H	0.487653	-2.821231	-0.160393
H	3.270860	-5.428819	1.810206
H	-1.367395	-3.959727	0.966242
H	1.391913	-6.581469	2.923504
H	-0.938705	-5.843293	2.515388

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	1.721479
Cl2	C15	1.723057
F3	C23	1.335447
O4	C14	1.342883
O4	C16	1.424177
O5	C14	1.203702
O6	C21	1.356163
O6	C24	1.370918
N7	C18	1.148063
C8	C9	1.502411
C8	C11	1.508783
C8	C10	1.517856
C8	C12	1.508971
C9	C13	1.468199
C9	C10	1.513677
C9	H30	1.084081
C10	C14	1.472904
C10	H31	1.084336
C11	H32	1.089291
C11	H33	1.091361
C11	H34	1.091641
C12	H35	1.088039
C12	H37	1.091921
C12	H36	1.091472
C13	C15	1.326957
C13	H38	1.083569
C16	H39	1.094649
C16	C18	1.464105
C16	C17	1.509061
C17	C20	1.389611
C17	C19	1.387090
C19	H40	1.083295
C19	C21	1.386699
C20	H41	1.082772
C20	C22	1.384975
C21	C23	1.388833
C22	H42	1.082287
C22	C23	1.378915
C24	C25	1.389125
C24	C26	1.387505
C25	H43	1.082968
C25	C27	1.388035
C26	H44	1.082798
C26	C28	1.386747
C27	C29	1.388001
C27	H45	1.082298
C28	H46	1.082288
C28	C29	1.387974
C29	H47	1.081948

Solvation input


CPCM Dielectric	-0.03208552Eh
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	-2149.93904766	Eh
Nuclear Repulsion	2917.14025960	Eh
Electronic Energy	-5067.07930725	Eh
One Electron Energy	-8747.17037833	Eh
Two Electron Energy	3680.09107108	Eh
Potential Energy	-4293.40785578	Eh
Kinetic Energy	2143.46880812	Eh
Virial Ratio	2.00301858
Dispersion correction	-0.024559576	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.32337	-12.08362	-0.76025
y	-11.38334	11.41153	0.02818
z	-9.07911	7.97957	-1.09954
μ [Debye]			3.39856

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93904766	Eh
Final Single Point Energy	-2149.96360723
CPCM Dielectric	-0.03208552	Eh
Nuclear Repulsion	2917.1402596	Eh
Dispersion correction	-0.024559576	Eh

Report data

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