Fenvalerate_CONF22_water

Title:	Fenvalerate_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419388
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_CONF22_water
Cl	-3.195960	-4.286837	-0.608157
O	2.451449	0.859196	0.700139
O	1.882800	0.140990	-1.338570
O	-2.163405	2.897306	0.881084
N	4.146758	3.372957	1.978253
C	1.995405	-1.439485	0.490079
C	3.223728	-2.294782	0.089909
C	0.678163	-2.105944	0.171999
C	4.532783	-1.568075	0.380454
C	3.182047	-3.625203	0.829159
C	2.084050	-0.089501	-0.175590
C	0.391406	-2.616111	-1.091950
C	-0.268469	-2.259726	1.179418
C	2.658410	2.167581	0.198554
C	-0.798625	-3.283464	-1.337682
C	-1.464488	-2.924170	0.951438
C	1.376453	2.948235	-0.006028
C	-1.714319	-3.438196	-0.308865
C	0.179882	2.523642	0.547833
C	1.434243	4.127487	-0.741610
C	-0.965768	3.278629	0.330088
C	3.490971	2.830771	1.204516
C	0.287775	4.882784	-0.920987
C	-0.924478	4.456349	-0.395931
C	-2.704328	1.682897	0.543900
C	-3.650556	1.169504	1.421924
C	-2.381044	1.004717	-0.626099
C	-4.289473	-0.022184	1.115789
C	-3.025634	-0.191013	-0.913306
C	-3.983521	-0.707568	-0.052300
H	2.045704	-1.286898	1.571109
H	3.171115	-2.488737	-0.985576
H	4.666128	-0.673686	-0.230804
H	4.600947	-1.274924	1.430089
H	5.378124	-2.222963	0.166458
H	3.196392	-3.471243	1.910716
H	4.051726	-4.229785	0.568588
H	2.293285	-4.208425	0.586727
H	1.104026	-2.521466	-1.900898
H	-0.067955	-1.867333	2.168757
H	3.232135	2.146991	-0.734983
H	-1.001998	-3.683799	-2.321647
H	-2.184994	-3.037351	1.749877
H	0.117530	1.619370	1.141010
H	2.373643	4.454142	-1.170721
H	0.331372	5.802214	-1.489096
H	-1.827695	5.032662	-0.548907
H	-3.888803	1.704705	2.332561
H	-1.647319	1.396357	-1.318686
H	-5.028699	-0.417436	1.800312
H	-2.773999	-0.717418	-1.824981
H	-4.481936	-1.638273	-0.285280

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	1.733501
O2	C14	1.416436
O2	C11	1.342352
O3	C11	1.202560
O4	C25	1.371525
O4	C21	1.372348
N5	C22	1.150083
C6	H31	1.092904
C6	C8	1.510122
C6	C7	1.549337
C6	C11	1.507790
C7	C9	1.525170
C7	H32	1.094100
C7	C10	1.522579
C8	C12	1.392863
C8	C13	1.390918
C9	H35	1.090538
C9	H34	1.091933
C9	H33	1.091489
C10	H36	1.092554
C10	H37	1.090760
C10	H38	1.090330
C12	H39	1.082212
C12	C15	1.386333
C13	C16	1.387055
C13	H40	1.083037
C14	C17	1.514823
C14	C22	1.464561
C14	H41	1.095936
C15	C18	1.385966
C15	H42	1.081580
C16	H43	1.081408
C16	C18	1.383836
C17	C20	1.391063
C17	C19	1.385216
C19	H44	1.083261
C19	C21	1.389220
C20	H45	1.083195
C20	C23	1.384572
C21	C24	1.384136
C23	H46	1.081665
C23	C24	1.388196
C24	H47	1.082284
C25	C26	1.389189
C25	C27	1.390445
C26	C28	1.386382
C26	H48	1.082803
C27	H49	1.082317
C27	C29	1.388436
C28	C30	1.388449
C28	H50	1.082243
C29	H51	1.082393
C29	C30	1.387699
C30	H52	1.081161

Solvation input


CPCM Dielectric	-0.03903632Eh
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	-1706.64304335	Eh
Nuclear Repulsion	3025.52700045	Eh
Electronic Energy	-4732.17004380	Eh
One Electron Energy	-8345.57709551	Eh
Two Electron Energy	3613.40705170	Eh
Potential Energy	-3407.15863760	Eh
Kinetic Energy	1700.51559426	Eh
Virial Ratio	2.00360329
Dispersion correction	-0.032796481	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.83136	-17.44759	0.38378
y	-5.04080	4.28226	-0.75854
z	1.10369	-1.74611	-0.64242
μ [Debye]			2.70839

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.64304335	Eh
Final Single Point Energy	-1706.67583983
CPCM Dielectric	-0.03903632	Eh
Nuclear Repulsion	3025.52700045	Eh
Dispersion correction	-0.032796481	Eh

Report data

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