Fenvalerate_CONF46_octanol

Title:	Fenvalerate_CONF46_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459756
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C25H22ClNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Fenvalerate_CONF46_octanol
Cl	-2.649776	-2.665782	-2.746848
O	2.744461	0.612974	0.359349
O	1.262980	0.221568	1.981997
O	-2.438546	2.307770	-0.320293
N	2.408144	3.212603	2.624151
C	2.142379	-1.653515	0.767564
C	3.497789	-2.083480	0.186288
C	0.959847	-1.929370	-0.141300
C	4.616940	-1.841894	1.193916
C	3.455180	-3.557031	-0.201520
C	2.007711	-0.191679	1.134243
C	0.865447	-1.350245	-1.405030
C	-0.077096	-2.745728	0.296061
C	2.445595	2.007362	0.307195
C	-0.240438	-1.574339	-2.210092
C	-1.187041	-2.986922	-0.500025
C	1.212239	2.238286	-0.530399
C	-1.260601	-2.391116	-1.748068
C	-0.058835	2.253381	0.026756
C	1.376306	2.326016	-1.909277
C	-1.166441	2.301038	-0.810489
C	2.396889	2.633456	1.632034
C	0.262519	2.410898	-2.729130
C	-1.013156	2.380937	-2.186960
C	-2.752814	1.527903	0.762762
C	-3.649748	2.053448	1.681089
C	-2.240773	0.245416	0.922586
C	-4.030344	1.289141	2.775346
C	-2.618054	-0.499258	2.029940
C	-3.510809	0.015673	2.960449
H	1.980494	-2.207263	1.697424
H	3.703531	-1.502019	-0.717013
H	4.702862	-0.796671	1.494238
H	4.460037	-2.433001	2.099239
H	5.580271	-2.134795	0.773882
H	2.720086	-3.760905	-0.980848
H	3.212631	-4.186592	0.658235
H	4.426317	-3.878071	-0.580720
H	1.658153	-0.717825	-1.783878
H	-0.022599	-3.206127	1.274937
H	3.310097	2.445078	-0.196198
H	-0.302426	-1.112975	-3.186604
H	-1.983821	-3.625644	-0.142900
H	-0.192731	2.217778	1.100005
H	2.370156	2.322724	-2.339239
H	0.385959	2.483858	-3.801690
H	-1.886372	2.424482	-2.825593
H	-4.046942	3.050956	1.539086
H	-1.553769	-0.174101	0.198225
H	-4.730359	1.700488	3.491152
H	-2.211772	-1.494185	2.159840
H	-3.799656	-0.572182	3.821783

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	C18	1.732862
O2	C11	1.338181
O2	C14	1.427010
O3	C11	1.201701
O4	C25	1.371118
O4	C21	1.363301
N5	C22	1.148840
C6	H31	1.094296
C6	C7	1.536193
C6	C8	1.516744
C6	C11	1.513127
C7	H32	1.093791
C7	C10	1.524324
C7	C9	1.525181
C8	C12	1.393309
C8	C13	1.390315
C9	H34	1.092536
C9	H35	1.090975
C9	H33	1.090902
C10	H37	1.092866
C10	H36	1.090541
C10	H38	1.090856
C12	H39	1.082527
C12	C15	1.386119
C13	H40	1.083114
C13	C16	1.387049
C14	H41	1.091954
C14	C17	1.508661
C14	C22	1.466139
C15	H42	1.081792
C15	C18	1.386118
C16	H43	1.081833
C16	C18	1.384921
C17	C20	1.391373
C17	C19	1.387904
C19	C21	1.389259
C19	H44	1.082155
C20	H45	1.082874
C20	C23	1.385599
C21	C24	1.387282
C23	H46	1.082102
C23	C24	1.386432
C24	H47	1.082707
C25	C27	1.390145
C25	C26	1.387088
C26	C28	1.387954
C26	H48	1.083028
C27	H49	1.082898
C27	C29	1.386764
C28	H50	1.082407
C28	C30	1.387768
C29	H51	1.082506
C29	C30	1.388529
C30	H52	1.082082

Solvation input


CPCM Dielectric	-0.03646271Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1706.65265501	Eh
Nuclear Repulsion	3116.93247149	Eh
Electronic Energy	-4823.58512649	Eh
One Electron Energy	-8528.67263473	Eh
Two Electron Energy	3705.08750823	Eh
Potential Energy	-3407.19798671	Eh
Kinetic Energy	1700.54533170	Eh
Virial Ratio	2.00359139
Dispersion correction	-0.035442763	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.27302	-18.90645	1.36657
y	-10.39503	9.06239	-1.33265
z	7.10675	-8.99589	-1.88914
μ [Debye]			6.82619

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.65265501	Eh
Final Single Point Energy	-1706.68809777
CPCM Dielectric	-0.03646271	Eh
Nuclear Repulsion	3116.93247149	Eh
Dispersion correction	-0.035442763	Eh

Report data

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