Cyfluthrin_CONF118_octanol

Title:	Cyfluthrin_CONF118_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455032
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_CONF118_octanol
Cl	-5.273187	2.906261	0.895208
Cl	-5.203384	5.507586	-0.349870
F	3.467289	-3.721764	-1.338216
O	1.045534	1.994775	-0.134531
O	-0.575111	0.745710	0.762416
O	3.302806	-3.330326	1.372801
N	4.150241	2.794301	0.629848
C	-2.026563	1.697214	-1.896874
C	-2.597535	2.388084	-0.691419
C	-1.098808	2.384192	-0.911442
C	-2.138625	2.341696	-3.257258
C	-2.109788	0.192001	-1.947626
C	-3.312564	3.666307	-0.796444
C	-0.236623	1.611145	-0.001324
C	-4.437483	3.975341	-0.163929
C	2.003230	1.303801	0.650897
C	2.342102	-0.061229	0.097050
C	3.195066	2.156813	0.633129
C	2.588507	-1.105932	0.977055
C	2.448131	-0.262348	-1.272750
C	2.971221	-2.346446	0.495660
C	2.810703	-1.507387	-1.762767
C	3.082404	-2.528373	-0.877648
C	2.647169	-4.534387	1.335056
C	3.341166	-5.625867	1.839547
C	1.348313	-4.672382	0.866033
C	2.727950	-6.868459	1.869763
C	0.750801	-5.925907	0.897524
C	1.432398	-7.027052	1.394709
H	-2.943386	1.718205	0.087713
H	-0.657097	3.306952	-1.270499
H	-3.126621	2.160957	-3.684860
H	-1.974626	3.418291	-3.237770
H	-1.400448	1.913531	-3.937482
H	-2.145874	-0.273171	-0.964718
H	-3.015818	-0.103725	-2.479677
H	-1.258938	-0.225896	-2.489457
H	-2.891064	4.430579	-1.438745
H	1.675836	1.217820	1.692506
H	2.500037	-0.961005	2.047266
H	2.260357	0.542544	-1.971132
H	2.903653	-1.680039	-2.827117
H	4.353192	-5.500207	2.203803
H	0.794185	-3.822658	0.486312
H	3.271933	-7.718444	2.261279
H	-0.261475	-6.035194	0.530073
H	0.958457	-7.999519	1.414074

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	1.721367
Cl2	C15	1.723065
F3	C23	1.335830
O4	C16	1.418282
O4	C14	1.344932
O5	C14	1.202851
O6	C21	1.359171
O6	C24	1.371513
N7	C18	1.148373
C8	C12	1.508366
C8	C10	1.517809
C8	C11	1.509490
C8	C9	1.502143
C9	C10	1.514796
C9	C13	1.468384
C9	H30	1.084157
C10	H31	1.084212
C10	C14	1.472847
C11	H34	1.091300
C11	H33	1.089189
C11	H32	1.091625
C12	H37	1.091863
C12	H36	1.091523
C12	H35	1.088024
C13	C15	1.327034
C13	H38	1.083663
C16	H39	1.095230
C16	C18	1.465748
C16	C17	1.511584
C17	C20	1.388540
C17	C19	1.387994
C19	H40	1.083597
C19	C21	1.384589
C20	C22	1.386253
C20	H41	1.082057
C21	C23	1.389760
C22	H42	1.082261
C22	C23	1.378285
C24	C26	1.387823
C24	C25	1.388334
C25	H43	1.082899
C25	C27	1.385995
C26	H44	1.083179
C26	C28	1.389006
C27	H45	1.082440
C27	C29	1.388986
C28	H46	1.082435
C28	C29	1.387187
C29	H47	1.081983

Solvation input


CPCM Dielectric	-0.03346761Eh
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	-2149.93916542	Eh
Nuclear Repulsion	2851.65363309	Eh
Electronic Energy	-5001.59279852	Eh
One Electron Energy	-8616.26619905	Eh
Two Electron Energy	3614.67340053	Eh
Potential Energy	-4293.39614794	Eh
Kinetic Energy	2143.45698251	Eh
Virial Ratio	2.00302417
Dispersion correction	-0.023651491	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.00087	-11.00448	-1.00361
y	-22.24890	21.68555	-0.56334
z	-11.91414	10.41047	-1.50367
μ [Debye]			4.81307

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.93916542	Eh
Final Single Point Energy	-2149.96281692
CPCM Dielectric	-0.03346761	Eh
Nuclear Repulsion	2851.65363309	Eh
Dispersion correction	-0.023651491	Eh

Report data

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