Cyhalothrin_CONF106_water

Title:	Cyhalothrin_CONF106_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456004
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_CONF106_water
Cl	4.775573	-1.685938	0.405101
F	4.827353	-4.671715	0.875277
F	5.862500	-4.134040	-0.927471
F	3.997533	-5.202346	-1.038934
O	-1.477213	-1.227775	0.272464
O	0.101002	0.354790	0.363841
O	-3.140091	4.215177	-0.363543
N	-3.995445	-2.081675	2.217348
C	1.138642	-1.124075	-2.198283
C	1.966819	-1.522499	-1.009420
C	0.452565	-1.621795	-0.944468
C	1.113562	0.338631	-2.568456
C	1.052300	-2.033207	-3.399702
C	2.728539	-2.770347	-0.980767
C	-0.278331	-0.712860	-0.047268
C	3.914595	-2.942756	-0.409554
C	-2.331727	-0.418193	1.079206
C	4.647394	-4.244431	-0.380138
C	-3.068709	0.599268	0.242869
C	-3.260609	-1.357979	1.708771
C	-2.768977	1.946177	0.394217
C	-3.997292	0.178241	-0.702053
C	-3.419683	2.878903	-0.404581
C	-4.633876	1.120862	-1.492896
C	-4.354371	2.470668	-1.346109
C	-2.712527	4.811161	0.798620
C	-3.348005	4.591624	2.013596
C	-1.657405	5.704831	0.697391
C	-2.906462	5.274751	3.137702
C	-1.235707	6.391215	1.827631
C	-1.853405	6.175918	3.051186
H	2.393264	-0.692694	-0.458179
H	0.034456	-2.618827	-1.017556
H	1.873977	0.528022	-3.328711
H	0.146126	0.611604	-2.993868
H	1.318697	1.002746	-1.731685
H	0.183770	-1.767010	-4.003972
H	1.939284	-1.921323	-4.025544
H	0.954277	-3.085302	-3.135934
H	2.280038	-3.633632	-1.457332
H	-1.771281	0.072802	1.880483
H	-2.031316	2.253609	1.124545
H	-4.229316	-0.872837	-0.822271
H	-5.362122	0.805277	-2.227537
H	-4.854252	3.206165	-1.963124
H	-4.179461	3.902433	2.088887
H	-1.177363	5.867807	-0.258811
H	-3.397964	5.104933	4.086407
H	-0.416100	7.092785	1.747593
H	-1.519136	6.708484	3.931256

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	1.727581
F2	C18	1.338291
F3	C18	1.337252
F4	C18	1.331891
O5	C17	1.427042
O5	C15	1.343385
O6	C15	1.205314
O7	C26	1.374275
O7	C23	1.365827
N8	C20	1.149944
C9	C10	1.502669
C9	C12	1.509028
C9	C11	1.513433
C9	C13	1.509100
C10	H32	1.083650
C10	C11	1.518896
C10	C14	1.462246
C11	C15	1.471509
C11	H33	1.083619
C12	H35	1.091523
C12	H36	1.087803
C12	H34	1.091828
C13	H38	1.091301
C13	H37	1.091030
C13	H39	1.089076
C14	C16	1.327681
C14	H40	1.083295
C16	C18	1.494061
C17	H41	1.094176
C17	C20	1.463684
C17	C19	1.509248
C19	C21	1.388132
C19	C22	1.390111
C21	H42	1.082607
C21	C23	1.389775
C22	H43	1.083075
C22	C24	1.385354
C23	C25	1.388082
C24	C25	1.386234
C24	H44	1.081496
C25	H45	1.082379
C26	C27	1.388595
C26	C28	1.386426
C27	C29	1.387529
C27	H46	1.082577
C28	H47	1.082277
C28	C30	1.387946
C29	C31	1.388710
C29	H48	1.081875
C30	C31	1.387440
C30	H49	1.081833
C31	H50	1.081612

Solvation input


CPCM Dielectric	-0.03799861Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1928.17596504	Eh
Nuclear Repulsion	3063.15681544	Eh
Electronic Energy	-4991.33278047	Eh
One Electron Energy	-8733.15278168	Eh
Two Electron Energy	3741.82000120	Eh
Potential Energy	-3849.78500115	Eh
Kinetic Energy	1921.60903611	Eh
Virial Ratio	2.00341741
Dispersion correction	-0.024174776	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.94651	36.40707	-0.53944
y	36.25928	-35.21341	1.04587
z	-11.46368	9.81770	-1.64598
μ [Debye]			5.14304

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.17596504	Eh
Final Single Point Energy	-1928.20013981
CPCM Dielectric	-0.03799861	Eh
Nuclear Repulsion	3063.15681544	Eh
Dispersion correction	-0.024174776	Eh

Report data

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