Fenvalerate_CONF3_water

Title:	Fenvalerate_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459795
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_CONF3_water
Cl	-3.263617	-3.130468	-1.226125
O	2.391704	0.716168	0.858069
O	3.033007	0.064772	-1.178403
O	-2.248988	1.916820	-0.884560
N	2.648562	3.494589	2.639485
C	2.323284	-1.599182	0.429266
C	3.346442	-2.640007	-0.060258
C	0.903378	-1.916162	0.004334
C	4.739691	-2.309727	0.463563
C	2.937256	-4.035990	0.391665
C	2.646795	-0.214648	-0.074109
C	0.551194	-1.987594	-1.341105
C	-0.067666	-2.187936	0.962092
C	2.506480	2.069974	0.453012
C	-0.731010	-2.347688	-1.723969
C	-1.354705	-2.554033	0.596186
C	1.324961	2.549454	-0.363577
C	-1.671890	-2.639540	-0.748995
C	0.081682	1.947076	-0.222868
C	1.500124	3.637169	-1.207295
C	-0.998493	2.463714	-0.927686
C	2.585344	2.842580	1.694156
C	0.412787	4.133218	-1.910585
C	-0.838646	3.556890	-1.769839
C	-2.720022	1.260837	0.225892
C	-3.577918	0.196778	-0.009906
C	-2.427284	1.662627	1.523740
C	-4.143721	-0.475896	1.063025
C	-2.985833	0.967504	2.586990
C	-3.842420	-0.102567	2.364907
H	2.352362	-1.582727	1.522233
H	3.366289	-2.622253	-1.154007
H	5.464340	-3.044432	0.110778
H	5.093961	-1.329837	0.140333
H	4.758331	-2.326964	1.555536
H	3.683223	-4.767355	0.078214
H	1.980723	-4.345719	-0.029107
H	2.858733	-4.090267	1.480066
H	1.280744	-1.780448	-2.113426
H	0.183721	-2.132187	2.013809
H	3.438015	2.244389	-0.096079
H	-0.985893	-2.408367	-2.773252
H	-2.093291	-2.775190	1.354226
H	-0.046173	1.089797	0.425573
H	2.476082	4.093695	-1.312860
H	0.538603	4.979391	-2.572306
H	-1.689222	3.944993	-2.315347
H	-3.801899	-0.098753	-1.026709
H	-1.774689	2.504343	1.715751
H	-4.810702	-1.306728	0.875993
H	-2.750540	1.274028	3.597640
H	-4.273771	-0.637969	3.200004

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	1.732703
O2	C14	1.417757
O2	C11	1.341807
O3	C11	1.202789
O4	C25	1.373059
O4	C21	1.365537
N5	C22	1.150113
C6	H31	1.093478
C6	C11	1.508304
C6	C7	1.539416
C6	C8	1.515644
C7	H32	1.094073
C7	C9	1.524669
C7	C10	1.523298
C8	C12	1.392603
C8	C13	1.390715
C9	H35	1.092268
C9	H33	1.090580
C9	H34	1.090949
C10	H36	1.090694
C10	H38	1.092579
C10	H37	1.089925
C12	H39	1.082420
C12	C15	1.385749
C13	H40	1.082780
C13	C16	1.387222
C14	C22	1.464096
C14	C17	1.514168
C14	H41	1.095299
C15	H42	1.081500
C15	C18	1.386004
C16	C18	1.384713
C16	H43	1.081224
C17	C20	1.387684
C17	C19	1.388669
C19	C21	1.389410
C19	H44	1.082474
C20	H45	1.082614
C20	C23	1.386717
C21	C24	1.389175
C23	H46	1.081533
C23	C24	1.384936
C24	H47	1.082443
C25	C26	1.387014
C25	C27	1.389799
C26	H48	1.082310
C26	C28	1.387013
C27	H49	1.082236
C27	C29	1.387686
C28	H50	1.081724
C28	C30	1.387463
C29	H51	1.082004
C29	C30	1.388565
C30	H52	1.081714

Solvation input


CPCM Dielectric	-0.03630550Eh
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	-1706.64336685	Eh
Nuclear Repulsion	3069.89651923	Eh
Electronic Energy	-4776.53988608	Eh
One Electron Energy	-8434.42644309	Eh
Two Electron Energy	3657.88655701	Eh
Potential Energy	-3407.17223482	Eh
Kinetic Energy	1700.52886797	Eh
Virial Ratio	2.00359565
Dispersion correction	-0.033358167	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.04420	-18.53143	0.51277
y	-9.61122	8.61065	-1.00058
z	5.67330	-5.78702	-0.11371
μ [Debye]			2.87237

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.64336685	Eh
Final Single Point Energy	-1706.67672502
CPCM Dielectric	-0.0363055	Eh
Nuclear Repulsion	3069.89651923	Eh
Dispersion correction	-0.033358167	Eh

Report data

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