Cyfluthrin_CONF195_octanol

Title:	Cyfluthrin_CONF195_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455078
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_CONF195_octanol
Cl	-4.017225	5.255525	1.254140
Cl	-3.587856	6.920764	-1.061872
F	0.988647	-4.939652	-0.830060
O	0.607389	1.330097	-0.498470
O	-0.985739	0.985994	1.032656
O	1.575052	-4.130618	1.702531
N	3.896779	1.311228	-0.474325
C	-2.882088	1.769541	-1.345226
C	-2.678836	2.985315	-0.489513
C	-1.474148	2.201548	-0.980808
C	-3.254700	1.918498	-2.800766
C	-3.513565	0.560223	-0.700260
C	-2.868636	4.344017	-1.011987
C	-0.646556	1.450687	-0.023608
C	-3.419817	5.357551	-0.356585
C	1.509766	0.530735	0.247381
C	1.343256	-0.942223	-0.049917
C	2.842468	0.979750	-0.163534
C	1.540580	-1.868262	0.965772
C	1.042798	-1.369903	-1.336779
C	1.429811	-3.221792	0.699738
C	0.918408	-2.723733	-1.606721
C	1.109012	-3.632073	-0.588071
C	2.616898	-5.021163	1.638767
C	3.789208	-4.757651	0.943620
C	2.459851	-6.206536	2.344215
C	4.806578	-5.703239	0.953950
C	3.487241	-7.137095	2.348436
C	4.663234	-6.893961	1.650380
H	-2.919054	2.843138	0.558260
H	-0.915306	2.654386	-1.791828
H	-3.018551	1.000398	-3.341946
H	-4.326631	2.096981	-2.904874
H	-2.729301	2.731602	-3.299910
H	-3.372557	0.520111	0.376945
H	-4.588839	0.575856	-0.886319
H	-3.119839	-0.362595	-1.130210
H	-2.525284	4.548310	-2.019204
H	1.416318	0.714089	1.323277
H	1.778862	-1.545000	1.972312
H	0.899656	-0.660155	-2.140792
H	0.673936	-3.071734	-2.601869
H	3.926314	-3.829098	0.403396
H	1.539397	-6.397306	2.881862
H	5.720758	-5.497653	0.411950
H	3.361659	-8.062199	2.896165
H	5.460951	-7.625148	1.651980

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	1.720971
Cl2	C15	1.723166
F3	C23	1.335219
O4	C14	1.346259
O4	C16	1.417589
O5	C14	1.202779
O6	C21	1.361122
O6	C24	1.372071
N7	C18	1.148059
C8	C11	1.509843
C8	C12	1.509038
C8	C9	1.500554
C8	C10	1.517144
C9	C13	1.468017
C9	H30	1.084319
C9	C10	1.518860
C10	H31	1.084030
C10	C14	1.471371
C11	H34	1.089186
C11	H33	1.091664
C11	H32	1.091581
C12	H36	1.091365
C12	H35	1.087135
C12	H37	1.091545
C13	C15	1.326877
C13	H38	1.083565
C16	H39	1.095401
C16	C17	1.511859
C16	C18	1.465114
C17	C20	1.388956
C17	C19	1.388564
C19	H40	1.083697
C19	C21	1.383867
C20	C22	1.386073
C20	H41	1.081974
C21	C23	1.389134
C22	C23	1.378064
C22	H42	1.082216
C24	C25	1.388157
C24	C26	1.388319
C25	C27	1.388987
C25	H43	1.082982
C26	H44	1.082910
C26	C28	1.386178
C27	C29	1.386860
C27	H45	1.082476
C28	C29	1.389013
C28	H46	1.082403
C29	H47	1.082123

Solvation input


CPCM Dielectric	-0.03313546Eh
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	-2149.93863613	Eh
Nuclear Repulsion	2822.52698555	Eh
Electronic Energy	-4972.46562168	Eh
One Electron Energy	-8558.04431070	Eh
Two Electron Energy	3585.57868902	Eh
Potential Energy	-4293.40246775	Eh
Kinetic Energy	2143.46383162	Eh
Virial Ratio	2.00302072
Dispersion correction	-0.023324080	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.55663	-8.42096	-0.86432
y	-29.30416	28.57367	-0.73050
z	-7.13483	5.87066	-1.26417
μ [Debye]			4.31268

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93863613	Eh
Final Single Point Energy	-2149.96196021
CPCM Dielectric	-0.03313546	Eh
Nuclear Repulsion	2822.52698555	Eh
Dispersion correction	-0.023324080	Eh

Report data

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