Cyhalothrin_CONF26_octanol

Title:	Cyhalothrin_CONF26_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455929
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_CONF26_octanol
Cl	3.119650	-4.341002	0.167225
F	5.809695	-3.373576	-0.688441
F	5.114392	-1.881141	-2.074789
F	4.668149	-3.961104	-2.411003
O	-1.540645	-0.226198	-1.310801
O	-1.449868	-1.762744	0.313993
O	-3.325490	3.859342	1.118401
N	-3.606967	0.277634	-3.830884
C	1.286008	-0.327006	0.895216
C	1.557290	-1.599579	0.139754
C	0.536946	-0.609779	-0.388616
C	0.602486	-0.456945	2.233994
C	2.272688	0.814674	0.844750
C	2.791578	-1.780082	-0.623724
C	-0.893219	-0.960696	-0.388120
C	3.521969	-2.887526	-0.674543
C	-2.948384	-0.357204	-1.383367
C	4.782143	-3.019795	-1.467061
C	-3.666632	0.563847	-0.420797
C	-3.300528	-0.001156	-2.760033
C	-3.101650	1.778780	-0.058098
C	-4.927744	0.204681	0.036790
C	-3.814075	2.629999	0.777157
C	-5.630671	1.073242	0.857647
C	-5.076701	2.286286	1.237423
C	-2.043932	3.967953	1.589517
C	-1.523940	3.067467	2.511227
C	-1.294437	5.052594	1.156357
C	-0.240289	3.266168	2.999941
C	-0.013517	5.239764	1.656725
C	0.520304	4.348156	2.577016
H	1.142192	-2.491676	0.594649
H	0.849208	-0.012896	-1.238275
H	1.357083	-0.472627	3.022491
H	-0.050851	0.396930	2.420188
H	0.011345	-1.364252	2.332864
H	2.690227	0.981910	-0.147440
H	1.782261	1.741166	1.149398
H	3.101454	0.636956	1.532456
H	3.142142	-0.931248	-1.198609
H	-3.265576	-1.393013	-1.218911
H	-2.127329	2.073977	-0.429097
H	-5.360255	-0.745522	-0.250592
H	-6.613831	0.799013	1.216812
H	-5.619296	2.964442	1.884197
H	-2.112136	2.226726	2.858287
H	-1.712737	5.745369	0.436741
H	0.163704	2.570043	3.723786
H	0.570198	6.086042	1.317937
H	1.519558	4.495939	2.965068

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	1.727144
F2	C18	1.336889
F3	C18	1.332762
F4	C18	1.337940
O5	C15	1.345358
O5	C17	1.415683
O6	C15	1.202540
O7	C23	1.366180
O7	C26	1.369722
N8	C20	1.148194
C9	C13	1.509807
C9	C12	1.508779
C9	C10	1.504579
C9	C11	1.513036
C10	C14	1.462514
C10	H32	1.084008
C10	C11	1.516569
C11	H33	1.084296
C11	C15	1.472588
C12	H34	1.091508
C12	H36	1.087395
C12	H35	1.091155
C13	H38	1.091658
C13	H37	1.089379
C13	H39	1.091502
C14	C16	1.327586
C14	H40	1.083470
C16	C18	1.494529
C17	H41	1.095699
C17	C20	1.464918
C17	C19	1.513524
C19	C22	1.388809
C19	C21	1.388098
C21	H42	1.083551
C21	C23	1.389163
C22	C24	1.386474
C22	H43	1.082839
C23	C25	1.387158
C24	C25	1.386574
C24	H44	1.082037
C25	H45	1.082876
C26	C27	1.389538
C26	C28	1.387738
C27	C29	1.387834
C27	H46	1.083176
C28	C30	1.387861
C28	H47	1.082940
C29	C31	1.388548
C29	H48	1.082475
C30	H49	1.082445
C30	C31	1.388116
C31	H50	1.082096

Solvation input


CPCM Dielectric	-0.03345039Eh
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	-1928.18875282	Eh
Nuclear Repulsion	3152.22985300	Eh
Electronic Energy	-5080.41860581	Eh
One Electron Energy	-8910.53299418	Eh
Two Electron Energy	3830.11438837	Eh
Potential Energy	-3849.80537380	Eh
Kinetic Energy	1921.61662098	Eh
Virial Ratio	2.00342011
Dispersion correction	-0.027054655	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.54170	28.61147	0.06977
y	36.38022	-35.20471	1.17551
z	23.81701	-21.84902	1.96799
μ [Debye]			5.82937

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18875282	Eh
Final Single Point Energy	-1928.21580747
CPCM Dielectric	-0.03345039	Eh
Nuclear Repulsion	3152.229853	Eh
Dispersion correction	-0.027054655	Eh

Report data

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