Fenvalerate_CONF56_octanol

Title:	Fenvalerate_CONF56_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412602
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_CONF56_octanol
Cl	-2.514859	-3.332056	0.510654
O	2.847015	0.814073	0.735496
O	3.630500	0.354688	-1.304507
O	-2.096859	0.917006	0.277103
N	2.591451	3.582689	2.529287
C	3.209671	-1.451722	0.268799
C	4.113186	-2.420505	-0.526853
C	1.758038	-1.878488	0.332898
C	4.333405	-3.695113	0.281222
C	3.614854	-2.776909	-1.922379
C	3.277445	-0.025400	-0.222135
C	1.285233	-2.570648	1.443283
C	0.872825	-1.622960	-0.713073
C	2.561712	2.152017	0.343934
C	-0.025500	-3.019842	1.508374
C	-0.442819	-2.056062	-0.661580
C	1.212732	2.221834	-0.330336
C	-0.878761	-2.760015	0.449042
C	0.124221	1.621806	0.289706
C	1.073094	2.827514	-1.569709
C	-1.104330	1.605463	-0.350302
C	2.577485	2.934945	1.580748
C	-0.168312	2.818057	-2.191490
C	-1.258214	2.200652	-1.598519
C	-3.409199	1.284497	0.156201
C	-4.336013	0.258973	0.037533
C	-3.820747	2.609699	0.222699
C	-5.688553	0.562468	-0.009262
C	-5.176836	2.898665	0.162027
C	-6.115304	1.881802	0.047423
H	3.588659	-1.434120	1.295953
H	5.083341	-1.923236	-0.628089
H	5.046464	-4.347886	-0.224785
H	4.731379	-3.484088	1.275613
H	3.407696	-4.261236	0.404659
H	4.361899	-3.391197	-2.428499
H	3.437943	-1.904881	-2.550080
H	2.692753	-3.359600	-1.886760
H	1.948292	-2.768551	2.276447
H	1.197554	-1.082000	-1.593355
H	3.340964	2.557067	-0.309337
H	-0.370236	-3.563145	2.377980
H	-1.113838	-1.847791	-1.484038
H	0.221378	1.148954	1.260126
H	1.923816	3.291977	-2.051644
H	-0.285681	3.279015	-3.163395
H	-2.209791	2.178091	-2.114058
H	-3.997803	-0.768616	-0.006402
H	-3.100809	3.411609	0.329628
H	-6.409297	-0.240525	-0.094954
H	-5.499479	3.930481	0.214739
H	-7.170824	2.116056	0.007077

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	1.734314
O2	C14	1.422959
O2	C11	1.344263
O3	C11	1.200268
O4	C25	1.368175
O4	C21	1.361148
N5	C22	1.148692
C6	C8	1.514423
C6	H31	1.094983
C6	C11	1.509968
C6	C7	1.545297
C7	H32	1.094863
C7	C10	1.524090
C7	C9	1.525158
C8	C12	1.391253
C8	C13	1.393898
C9	H33	1.091150
C9	H35	1.092094
C9	H34	1.091663
C10	H37	1.088916
C10	H38	1.091361
C10	H36	1.091597
C12	H39	1.083040
C12	C15	1.387095
C13	C16	1.386055
C13	H40	1.083043
C14	C22	1.463876
C14	C17	1.509722
C14	H41	1.094560
C15	H42	1.081774
C15	C18	1.384828
C16	H43	1.081703
C16	C18	1.385307
C17	C20	1.386504
C17	C19	1.389008
C19	C21	1.385357
C19	H44	1.083856
C20	H45	1.082458
C20	C23	1.388449
C21	C24	1.391394
C23	H46	1.082061
C23	C24	1.385890
C24	H47	1.082492
C25	C27	1.389228
C25	C26	1.387359
C26	C28	1.386962
C26	H48	1.082707
C27	H49	1.082961
C27	C29	1.387862
C28	H50	1.082411
C28	C30	1.387794
C29	C30	1.388476
C29	H51	1.082368
C30	H52	1.081954

Solvation input


CPCM Dielectric	-0.03115735Eh
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	-1706.65450315	Eh
Nuclear Repulsion	3009.58507755	Eh
Electronic Energy	-4716.23958070	Eh
One Electron Energy	-8313.96302845	Eh
Two Electron Energy	3597.72344775	Eh
Potential Energy	-3407.18860801	Eh
Kinetic Energy	1700.53410486	Eh
Virial Ratio	2.00359910
Dispersion correction	-0.031996848	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.64741	-13.63823	0.00918
y	-6.99080	6.39863	-0.59216
z	-9.39119	8.16082	-1.23038
μ [Debye]			3.47081

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.65450315	Eh
Final Single Point Energy	-1706.68649999
CPCM Dielectric	-0.03115735	Eh
Nuclear Repulsion	3009.58507755	Eh
Dispersion correction	-0.031996848	Eh

Report data

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