Cyfluthrin_beta_CONF10_water

Title:	Cyfluthrin_beta_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455607
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_beta_CONF10_water
Cl	-3.359347	-0.094265	2.443080
Cl	-4.805250	-0.977324	0.110813
F	3.936858	-3.156517	0.944162
O	1.446908	2.141151	-1.279048
O	1.123889	2.143344	0.929341
O	2.225348	-2.884150	-1.108665
N	3.899244	3.973282	0.202534
C	-1.722276	3.204116	0.031629
C	-1.806142	1.763373	0.441732
C	-0.756277	2.195960	-0.563393
C	-1.253395	4.199147	1.063677
C	-2.741168	3.775774	-0.923859
C	-2.880955	0.878845	-0.025625
C	0.662457	2.156108	-0.183729
C	-3.590882	0.065436	0.744961
C	2.839595	1.956878	-1.081557
C	3.164062	0.601378	-0.491340
C	3.410598	3.076768	-0.326369
C	2.543671	-0.505524	-1.058269
C	4.061840	0.429354	0.552495
C	2.802989	-1.772461	-0.567756
C	4.342029	-0.841726	1.032727
C	3.700596	-1.927540	0.477982
C	0.856248	-2.999566	-1.053472
C	0.259398	-3.767299	-2.043225
C	0.096873	-2.419107	-0.046337
C	-1.114597	-3.956169	-2.021433
C	-1.277268	-2.617012	-0.040955
C	-1.890807	-3.379448	-1.024552
H	-1.428567	1.558624	1.437257
H	-0.949526	1.939554	-1.598833
H	-2.119537	4.634776	1.563993
H	-0.622458	3.759283	1.832608
H	-0.700078	5.014195	0.593804
H	-2.348757	4.679784	-1.392031
H	-3.013880	3.086378	-1.721518
H	-3.652083	4.048730	-0.387967
H	-3.115523	0.879480	-1.083370
H	3.263452	2.023243	-2.087034
H	1.850584	-0.396484	-1.884137
H	4.557210	1.275930	1.009220
H	5.039271	-0.981771	1.848011
H	0.866010	-4.213546	-2.820933
H	0.555520	-1.825916	0.734600
H	-1.578693	-4.554710	-2.794090
H	-1.863556	-2.178505	0.754943
H	-2.962348	-3.525994	-1.012236

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	1.721256
Cl2	C15	1.721680
F3	C23	1.335488
O4	C16	1.418639
O4	C14	1.347335
O5	C14	1.204993
O6	C21	1.364589
O6	C24	1.375064
N7	C18	1.149892
C8	C11	1.508330
C8	C9	1.500319
C8	C10	1.517756
C8	C12	1.509268
C9	H30	1.084230
C9	C10	1.516451
C9	C13	1.468344
C10	H31	1.084078
C10	C14	1.469197
C11	H33	1.087574
C11	H34	1.091441
C11	H32	1.091004
C12	H37	1.091536
C12	H35	1.091057
C12	H36	1.088990
C13	C15	1.326436
C13	H38	1.083442
C16	C18	1.466461
C16	H39	1.093180
C16	C17	1.513610
C17	C19	1.389793
C17	C20	1.387512
C19	H40	1.083659
C19	C21	1.383105
C20	H41	1.081980
C20	C22	1.387362
C21	C23	1.386837
C22	H42	1.081872
C22	C23	1.377741
C24	C26	1.388490
C24	C25	1.387536
C25	H43	1.082564
C25	C27	1.387087
C26	H44	1.082633
C26	C28	1.388330
C27	C29	1.388842
C27	H45	1.081959
C28	H46	1.081423
C28	C29	1.387516
C29	H47	1.081586

Solvation input


CPCM Dielectric	-0.03933328Eh
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	-2149.92428857	Eh
Nuclear Repulsion	3072.08723014	Eh
Electronic Energy	-5222.01151871	Eh
One Electron Energy	-9057.41044571	Eh
Two Electron Energy	3835.39892700	Eh
Potential Energy	-4293.38444809	Eh
Kinetic Energy	2143.46015953	Eh
Virial Ratio	2.00301574
Dispersion correction	-0.027839301	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.07774	-0.09701	-1.17475
y	18.78398	-18.42064	0.36334
z	-10.76142	8.60140	-2.16002
μ [Debye]			6.31766

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.92428857	Eh
Final Single Point Energy	-2149.95212787
CPCM Dielectric	-0.03933328	Eh
Nuclear Repulsion	3072.08723014	Eh
Dispersion correction	-0.027839301	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License