Cyhalothrin_CONF115_octanol

Title:	Cyhalothrin_CONF115_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455849
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H19ClF3NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
Cyhalothrin_CONF115_octanol
Cl	4.690718	-2.244973	0.995656
F	4.182838	-5.339191	-1.295202
F	4.882362	-5.260285	0.738963
F	5.981105	-4.261994	-0.810748
O	-1.685393	-1.624653	-0.056745
O	-0.117169	-0.402668	0.965708
O	-3.364974	3.783008	1.480906
N	-4.852315	-2.385433	0.416804
C	1.327331	-1.167049	-1.767281
C	1.985088	-1.833980	-0.585813
C	0.487452	-1.941582	-0.774441
C	1.300333	0.340919	-1.783195
C	1.449537	-1.769155	-3.145892
C	2.797133	-3.038955	-0.759292
C	-0.417208	-1.233820	0.150061
C	3.947820	-3.303451	-0.151465
C	-2.692406	-0.937929	0.673637
C	4.746234	-4.546445	-0.383910
C	-2.939628	0.454604	0.140203
C	-3.894459	-1.761173	0.524192
C	-2.999855	1.518165	1.025937
C	-3.104773	0.662014	-1.224474
C	-3.250434	2.797841	0.547412
C	-3.341705	1.946269	-1.688347
C	-3.424369	3.019417	-0.812561
C	-2.935981	5.056059	1.216382
C	-3.726488	6.095115	1.686333
C	-1.734003	5.314636	0.569127
C	-3.308759	7.405985	1.507252
C	-1.335250	6.631233	0.386919
C	-2.116681	7.680677	0.851621
H	2.303238	-1.154703	0.196592
H	0.105342	-2.888226	-1.139886
H	0.416449	0.705828	-2.310048
H	1.309548	0.786409	-0.790649
H	2.177624	0.714098	-2.314170
H	1.365036	-2.854935	-3.151411
H	0.658928	-1.381459	-3.790390
H	2.406310	-1.503298	-3.598574
H	2.427365	-3.784532	-1.452786
H	-2.451896	-0.899723	1.741261
H	-2.858747	1.359231	2.088517
H	-3.057273	-0.164107	-1.922911
H	-3.477824	2.117922	-2.747980
H	-3.628462	4.011616	-1.194389
H	-4.658016	5.877024	2.193719
H	-1.107484	4.505872	0.213978
H	-3.925488	8.214602	1.877841
H	-0.399123	6.833791	-0.117382
H	-1.795757	8.704013	0.708081

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	C16	1.728629
F2	C18	1.332784
F3	C18	1.337513
F4	C18	1.337165
O5	C17	1.420958
O5	C15	1.343061
O6	C15	1.202546
O7	C23	1.362015
O7	C26	1.369185
N8	C20	1.148356
C9	C13	1.509316
C9	C12	1.508294
C9	C11	1.513615
C9	C10	1.507749
C10	C14	1.463379
C10	C11	1.513298
C10	H32	1.083879
C11	H33	1.084294
C11	C15	1.474463
C12	H36	1.091255
C12	H34	1.091780
C12	H35	1.087977
C13	H39	1.091337
C13	H38	1.091214
C13	H37	1.089077
C14	C16	1.327965
C14	H40	1.083304
C16	C18	1.495503
C17	H41	1.095046
C17	C20	1.464580
C17	C19	1.511562
C19	C22	1.390192
C19	C21	1.385393
C21	C23	1.389009
C21	H42	1.083627
C22	H43	1.082842
C22	C24	1.385866
C23	C25	1.388840
C24	H44	1.082042
C24	C25	1.387617
C25	H45	1.082546
C26	C27	1.387585
C26	C28	1.389443
C27	C29	1.387425
C27	H46	1.082935
C28	H47	1.082939
C28	C30	1.387671
C29	H48	1.082383
C29	C31	1.387933
C30	C31	1.388494
C30	H49	1.082443
C31	H50	1.082041

Solvation input


CPCM Dielectric	-0.03404693Eh
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	-1928.18994231	Eh
Nuclear Repulsion	3036.02843644	Eh
Electronic Energy	-4964.21837875	Eh
One Electron Energy	-8678.62475313	Eh
Two Electron Energy	3714.40637438	Eh
Potential Energy	-3849.80267468	Eh
Kinetic Energy	1921.61273237	Eh
Virial Ratio	2.00342276
Dispersion correction	-0.024621252	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.92123	34.07174	0.15052
y	44.46036	-42.69906	1.76129
z	-14.34400	12.55575	-1.78825
μ [Debye]			6.39131

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18994231	Eh
Final Single Point Energy	-1928.21456356
CPCM Dielectric	-0.03404693	Eh
Nuclear Repulsion	3036.02843644	Eh
Dispersion correction	-0.024621252	Eh

Report data

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