Fenvalerate_CONF18_octanol

Title:	Fenvalerate_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459736
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_CONF18_octanol
Cl	-2.660559	-3.159173	0.198670
O	2.863880	0.732461	0.749424
O	3.391671	0.234176	-1.362532
O	-2.155108	0.759477	0.255782
N	2.461566	3.474352	2.543300
C	3.149661	-1.546936	0.262370
C	4.056104	-2.486690	-0.546964
C	1.684294	-1.939835	0.242719
C	5.519092	-2.079098	-0.402568
C	3.868090	-3.928589	-0.088777
C	3.186629	-0.121346	-0.233694
C	1.029670	-2.279353	1.420989
C	0.963238	-1.956780	-0.949060
C	2.514599	2.053684	0.351719
C	-0.308226	-2.646378	1.418699
C	-0.374459	-2.318351	-0.969347
C	1.166670	2.076265	-0.329258
C	-0.998287	-2.666149	0.218506
C	0.085161	1.452408	0.283025
C	1.020608	2.690476	-1.563124
C	-1.142185	1.435003	-0.358869
C	2.493045	2.834067	1.590285
C	-0.217614	2.670846	-2.190593
C	-1.300271	2.038942	-1.602355
C	-3.427439	1.265720	0.228164
C	-4.466721	0.361239	0.066437
C	-3.686345	2.618725	0.412013
C	-5.777013	0.816663	0.088515
C	-5.001158	3.060883	0.419885
C	-6.051006	2.166613	0.258143
H	3.486032	-1.556014	1.303931
H	3.775260	-2.421917	-1.602766
H	5.714282	-1.066303	-0.757055
H	5.838176	-2.133419	0.641011
H	6.161511	-2.748545	-0.976654
H	4.083508	-4.037968	0.977011
H	4.546818	-4.589986	-0.629440
H	2.855029	-4.292431	-0.262862
H	1.569040	-2.266891	2.360090
H	1.439829	-1.689844	-1.884370
H	3.279378	2.492264	-0.297257
H	-0.799220	-2.915689	2.344199
H	-0.919031	-2.329544	-1.903842
H	0.186030	0.975325	1.251306
H	1.866241	3.172252	-2.036854
H	-0.337619	3.138402	-3.158893
H	-2.254572	2.014053	-2.113206
H	-4.249288	-0.690291	-0.070858
H	-2.877903	3.325359	0.552889
H	-6.586122	0.108617	-0.036719
H	-5.202901	4.114820	0.561684
H	-7.073922	2.519043	0.267490

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	1.733959
O2	C14	1.423305
O2	C11	1.341519
O3	C11	1.201130
O4	C25	1.369624
O4	C21	1.363871
N5	C22	1.148561
C6	H31	1.094567
C6	C11	1.509885
C6	C8	1.517253
C6	C7	1.536163
C7	C10	1.524584
C7	H32	1.094434
C7	C9	1.525554
C8	C12	1.390009
C8	C13	1.393035
C9	H35	1.091071
C9	H34	1.092622
C9	H33	1.090648
C10	H36	1.092828
C10	H37	1.091070
C10	H38	1.090403
C12	H39	1.083045
C12	C15	1.387328
C13	C16	1.385849
C13	H40	1.083143
C14	C22	1.464072
C14	H41	1.094719
C14	C17	1.510348
C15	H42	1.081736
C15	C18	1.384572
C16	H43	1.081649
C16	C18	1.386045
C17	C20	1.386007
C17	C19	1.390593
C19	C21	1.385175
C19	H44	1.084136
C20	H45	1.082416
C20	C23	1.388271
C21	C24	1.391399
C23	H46	1.081949
C23	C24	1.384728
C24	H47	1.082718
C25	C27	1.389768
C25	C26	1.387209
C26	C28	1.387358
C26	H48	1.082517
C27	H49	1.082939
C27	C29	1.387191
C28	H50	1.082437
C28	C30	1.387880
C29	H51	1.082400
C29	C30	1.388546
C30	H52	1.081966

Solvation input


CPCM Dielectric	-0.03182012Eh
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	-1706.65768687	Eh
Nuclear Repulsion	3018.10883572	Eh
Electronic Energy	-4724.76652259	Eh
One Electron Energy	-8331.30390794	Eh
Two Electron Energy	3606.53738535	Eh
Potential Energy	-3407.19592574	Eh
Kinetic Energy	1700.53823887	Eh
Virial Ratio	2.00359854
Dispersion correction	-0.031888570	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.42506	-17.26071	0.16435
y	-5.74692	5.18500	-0.56192
z	-5.74731	4.58797	-1.15933
μ [Debye]			3.30123

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.65768687	Eh
Final Single Point Energy	-1706.68957544
CPCM Dielectric	-0.03182012	Eh
Nuclear Repulsion	3018.10883572	Eh
Dispersion correction	-0.031888570	Eh

Report data

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