Cyfluthrin_CONF109_octanol

Title:	Cyfluthrin_CONF109_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455026
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_CONF109_octanol
Cl	-5.226485	2.835955	0.950954
Cl	-5.232807	5.408463	-0.355571
F	3.498648	-3.700213	-1.297928
O	1.086817	2.026948	-0.166693
O	-0.494451	0.757790	0.770079
O	3.255381	-3.294038	1.402996
N	4.196652	2.876266	0.521030
C	-2.009016	1.625388	-1.872969
C	-2.570285	2.334563	-0.673756
C	-1.076035	2.354877	-0.923775
C	-2.163522	2.234247	-3.245634
C	-2.056992	0.117633	-1.888485
C	-3.314514	3.594575	-0.796293
C	-0.184097	1.616261	-0.013573
C	-4.434404	3.895556	-0.151073
C	2.067895	1.363220	0.614518
C	2.404809	-0.011093	0.083980
C	3.250389	2.226010	0.551709
C	2.603334	-1.054942	0.977007
C	2.546944	-0.222356	-1.280813
C	2.974188	-2.305378	0.513117
C	2.900313	-1.476406	-1.753820
C	3.124282	-2.497002	-0.855258
C	2.562454	-4.476470	1.356833
C	3.199379	-5.578810	1.910758
C	1.282585	-4.584211	0.831855
C	2.550013	-6.802736	1.929421
C	0.648324	-5.819853	0.853044
C	1.274181	-6.932107	1.395463
H	-2.885987	1.678256	0.129294
H	-0.658068	3.276467	-1.313037
H	-1.433721	1.802971	-3.932917
H	-3.157689	2.024293	-3.644715
H	-2.019999	3.313910	-3.256680
H	-2.086759	-0.325825	-0.895428
H	-2.953303	-0.211465	-2.417348
H	-1.194302	-0.292651	-2.417441
H	-2.921054	4.352053	-1.463913
H	1.762582	1.298645	1.664129
H	2.485493	-0.901019	2.043127
H	2.393954	0.582033	-1.988421
H	3.021405	-1.656671	-2.814031
H	4.196183	-5.475859	2.321012
H	0.769851	-3.725474	0.416333
H	3.050478	-7.661494	2.357916
H	-0.348827	-5.905492	0.440828
H	0.772644	-7.890706	1.403693

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	1.721804
Cl2	C15	1.722833
F3	C23	1.335598
O4	C16	1.418922
O4	C14	1.344370
O5	C14	1.203080
O6	C21	1.359560
O6	C24	1.371286
N7	C18	1.148559
C8	C12	1.508598
C8	C10	1.517754
C8	C11	1.509566
C8	C9	1.502020
C9	C10	1.515158
C9	C13	1.468510
C9	H30	1.084111
C10	H31	1.084228
C10	C14	1.472948
C11	H32	1.091314
C11	H34	1.089217
C11	H33	1.091657
C12	H37	1.091953
C12	H36	1.091501
C12	H35	1.087981
C13	C15	1.327046
C13	H38	1.083651
C16	H39	1.095020
C16	C18	1.465143
C16	C17	1.511197
C17	C20	1.388342
C17	C19	1.387995
C19	H40	1.083601
C19	C21	1.384311
C20	C22	1.386090
C20	H41	1.082200
C21	C23	1.389855
C22	H42	1.082223
C22	C23	1.378112
C24	C26	1.387543
C24	C25	1.388402
C25	H43	1.082832
C25	C27	1.385648
C26	H44	1.083044
C26	C28	1.389081
C27	C29	1.389099
C27	H45	1.082376
C28	H46	1.082389
C28	C29	1.386732
C29	H47	1.081905

Solvation input


CPCM Dielectric	-0.03338935Eh
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	-2149.93931547	Eh
Nuclear Repulsion	2857.95138405	Eh
Electronic Energy	-5007.89069952	Eh
One Electron Energy	-8628.86858942	Eh
Two Electron Energy	3620.97788990	Eh
Potential Energy	-4293.40154480	Eh
Kinetic Energy	2143.46222933	Eh
Virial Ratio	2.00302179
Dispersion correction	-0.023713960	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.68572	-10.69122	-1.00550
y	-22.16899	21.59737	-0.57162
z	-11.89327	10.40152	-1.49175
μ [Debye]			4.79794

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93931547	Eh
Final Single Point Energy	-2149.96302943
CPCM Dielectric	-0.03338935	Eh
Nuclear Repulsion	2857.95138405	Eh
Dispersion correction	-0.023713960	Eh

Report data

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