Cyhalothrin_CONF177_octanol

Title:	Cyhalothrin_CONF177_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455893
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_CONF177_octanol
Cl	3.287212	-4.721060	1.172803
F	4.084079	-5.044930	-2.612172
F	3.014883	-6.411771	-1.339208
F	5.056810	-5.911829	-0.898466
O	-0.635038	-0.472227	-1.053265
O	0.186266	-0.546201	1.024170
O	-3.304768	3.688598	2.182150
N	-3.641411	-0.683376	-2.386708
C	2.959251	-0.529185	-0.450201
C	2.587155	-1.958716	-0.174371
C	1.594130	-1.031763	-0.860686
C	3.130561	0.376445	0.744549
C	3.898459	-0.191843	-1.583150
C	3.114449	-3.074175	-0.960269
C	0.351300	-0.664033	-0.160615
C	3.429087	-4.275684	-0.490525
C	-1.893771	-0.053176	-0.548993
C	3.901045	-5.409307	-1.343198
C	-1.940818	1.436591	-0.297998
C	-2.861239	-0.418483	-1.586857
C	-2.595756	1.913031	0.826439
C	-1.373699	2.316801	-1.212414
C	-2.682892	3.282775	1.039322
C	-1.456773	3.679893	-0.978312
C	-2.108010	4.174035	0.142234
C	-4.033644	4.850681	2.181942
C	-4.989158	5.108034	1.206111
C	-3.827899	5.737930	3.227473
C	-5.739496	6.272160	1.285357
C	-4.593517	6.893817	3.299854
C	-5.546767	7.168077	2.329279
H	2.368874	-2.172226	0.865649
H	1.470972	-1.187557	-1.926264
H	2.842527	1.400524	0.500874
H	2.558046	0.060160	1.612970
H	4.182500	0.391007	1.034612
H	3.782993	0.857481	-1.859780
H	4.935880	-0.342980	-1.280191
H	3.720650	-0.782790	-2.480782
H	3.238221	-2.912870	-2.024411
H	-2.164486	-0.603144	0.358399
H	-3.040644	1.227705	1.538497
H	-0.870976	1.951390	-2.098549
H	-1.008678	4.372976	-1.678097
H	-2.157149	5.242398	0.310526
H	-5.154692	4.408298	0.396103
H	-3.079124	5.522339	3.979301
H	-6.485595	6.474540	0.527708
H	-4.434861	7.585628	4.117010
H	-6.138062	8.072475	2.386550

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	1.727758
F2	C18	1.332879
F3	C18	1.337996
F4	C18	1.336453
O5	C15	1.344052
O5	C17	1.419261
O6	C15	1.202013
O7	C23	1.362893
O7	C26	1.371750
N8	C20	1.148302
C9	C13	1.509796
C9	C12	1.508953
C9	C10	1.502696
C9	C11	1.511502
C10	C11	1.521962
C10	H32	1.083916
C10	C14	1.462848
C11	H33	1.083926
C11	C15	1.473075
C12	H34	1.091366
C12	H36	1.091295
C12	H35	1.087182
C13	H39	1.089301
C13	H37	1.091301
C13	H38	1.091269
C14	H40	1.083391
C14	C16	1.327886
C16	C18	1.494957
C17	C20	1.465130
C17	C19	1.511495
C17	H41	1.095040
C19	C22	1.390162
C19	C21	1.385748
C21	C23	1.388924
C21	H42	1.083801
C22	H43	1.082354
C22	C24	1.385541
C23	C25	1.389101
C24	H44	1.082059
C24	C25	1.387051
C25	H45	1.082652
C26	C27	1.389778
C26	C28	1.386606
C27	C29	1.387255
C27	H46	1.083118
C28	H47	1.082769
C28	C30	1.388339
C29	C31	1.389095
C29	H48	1.082429
C30	C31	1.387775
C30	H49	1.082367
C31	H50	1.082056

Solvation input


CPCM Dielectric	-0.03370405Eh
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	-1928.18939647	Eh
Nuclear Repulsion	2992.29492794	Eh
Electronic Energy	-4920.48432442	Eh
One Electron Energy	-8591.32860920	Eh
Two Electron Energy	3670.84428478	Eh
Potential Energy	-3849.80907607	Eh
Kinetic Energy	1921.61967960	Eh
Virial Ratio	2.00341884
Dispersion correction	-0.023709906	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.31546	21.28376	0.96830
y	59.48252	-56.77926	2.70326
z	6.26712	-6.38388	-0.11676
μ [Debye]			7.30467

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.18939647	Eh
Final Single Point Energy	-1928.21310638
CPCM Dielectric	-0.03370405	Eh
Nuclear Repulsion	2992.29492794	Eh
Dispersion correction	-0.023709906	Eh

Report data

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