Fenvalerate_CONF74_water

Title:	Fenvalerate_CONF74_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412552
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C25H22ClNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Fenvalerate_CONF74_water
Cl	-2.056051	-3.386371	3.276777
O	1.989139	0.561802	-0.370505
O	3.818435	-0.296728	0.566728
O	-2.415546	2.977342	-0.770165
N	2.189164	1.815501	2.779969
C	2.280775	-1.768371	-0.585866
C	1.875671	-1.740580	-2.070696
C	1.170667	-2.176315	0.363063
C	3.054176	-1.309239	-2.937493
C	1.378185	-3.115179	-2.499155
C	2.813170	-0.448931	-0.077618
C	1.433778	-3.093973	1.374141
C	-0.109377	-1.633973	0.273565
C	2.271343	1.846662	0.163542
C	0.450178	-3.474049	2.275823
C	-1.103541	-2.001378	1.165596
C	1.219346	2.790784	-0.360629
C	-0.814033	-2.920813	2.161831
C	-0.119415	2.423888	-0.285241
C	1.593815	4.004719	-0.915426
C	-1.081322	3.271884	-0.811256
C	2.229437	1.803144	1.630312
C	0.613641	4.858917	-1.403957
C	-0.721291	4.493890	-1.367702
C	-2.831315	1.670150	-0.877333
C	-2.314512	0.813001	-1.841435
C	-3.837944	1.252835	-0.019849
C	-2.813854	-0.478198	-1.933642
C	-4.338454	-0.036945	-0.134195
C	-3.825908	-0.908717	-1.084870
H	3.100493	-2.483664	-0.475936
H	1.061059	-1.024605	-2.211690
H	2.772395	-1.307623	-3.990984
H	3.407323	-0.303630	-2.700644
H	3.896665	-1.994450	-2.821729
H	2.146375	-3.877031	-2.348402
H	1.119375	-3.111203	-3.558690
H	0.488849	-3.423406	-1.948885
H	2.422168	-3.527880	1.461813
H	-0.357844	-0.922929	-0.503790
H	3.267960	2.188693	-0.130920
H	0.673169	-4.192782	3.052486
H	-2.092996	-1.572706	1.076961
H	-0.406206	1.486116	0.175834
H	2.638764	4.280350	-0.971097
H	0.894891	5.808627	-1.838325
H	-1.483694	5.149511	-1.768427
H	-1.533333	1.141203	-2.515640
H	-4.230525	1.933292	0.725079
H	-2.407692	-1.148988	-2.679494
H	-5.125886	-0.361624	0.533181
H	-4.211222	-1.916367	-1.163921

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	1.732760
O2	C14	1.419757
O2	C11	1.336559
O3	C11	1.203705
O4	C21	1.366966
O4	C25	1.375900
N5	C22	1.150429
C6	C7	1.539351
C6	H31	1.093465
C6	C8	1.516319
C6	C11	1.510855
C7	H32	1.093660
C7	C10	1.523349
C7	C9	1.525210
C8	C12	1.390540
C8	C13	1.393075
C9	H33	1.090526
C9	H35	1.092109
C9	H34	1.091815
C10	H37	1.090694
C10	H36	1.092365
C10	H38	1.090284
C12	H39	1.082994
C12	C15	1.387428
C13	C16	1.385304
C13	H40	1.082405
C14	H41	1.094047
C14	C22	1.468014
C14	C17	1.507587
C15	H42	1.081438
C15	C18	1.384664
C16	C18	1.386239
C16	H43	1.081960
C17	C20	1.386241
C17	C19	1.390172
C19	C21	1.386021
C19	H44	1.083631
C20	H45	1.082123
C20	C23	1.388905
C21	C24	1.390163
C23	C24	1.384414
C23	H46	1.081539
C24	H47	1.082441
C25	C26	1.389706
C25	C27	1.386626
C26	H48	1.082825
C26	C28	1.387458
C27	C29	1.388207
C27	H49	1.082617
C28	H50	1.082230
C28	C30	1.389249
C29	C30	1.387974
C29	H51	1.082061
C30	H52	1.081700

Solvation input


CPCM Dielectric	-0.04150485Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1706.64340863	Eh
Nuclear Repulsion	3039.66770111	Eh
Electronic Energy	-4746.31110974	Eh
One Electron Energy	-8373.29190953	Eh
Two Electron Energy	3626.98079979	Eh
Potential Energy	-3407.17348879	Eh
Kinetic Energy	1700.53008016	Eh
Virial Ratio	2.00359495
Dispersion correction	-0.032534429	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.49823	-8.63937	-0.14115
y	-3.89595	3.84796	-0.04799
z	-27.63188	24.32874	-3.30314
μ [Debye]			8.40447

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.64340863	Eh
Final Single Point Energy	-1706.67594306
CPCM Dielectric	-0.04150485	Eh
Nuclear Repulsion	3039.66770111	Eh
Dispersion correction	-0.032534429	Eh

Report data

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