Fenvalerate_CONF9_octanol

Title:	Fenvalerate_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459774
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_CONF9_octanol
Cl	-3.126805	-2.982656	1.634641
O	2.470927	0.753745	0.128249
O	2.357312	-0.089269	-1.947028
O	-2.452125	2.019826	0.647683
N	4.580431	3.299119	0.267379
C	2.486999	-1.586433	-0.052538
C	3.129734	-2.688945	-0.910291
C	1.062255	-1.892942	0.363992
C	4.589083	-2.358988	-1.207769
C	3.034801	-4.035014	-0.202268
C	2.451657	-0.254325	-0.762100
C	0.067855	-2.112355	-0.586754
C	0.727047	-1.976592	1.709827
C	2.348730	2.088099	-0.346930
C	-1.223349	-2.439170	-0.205030
C	-0.561478	-2.299496	2.109337
C	1.118381	2.747510	0.238354
C	-1.526002	-2.537406	1.144652
C	-0.081071	2.042851	0.192063
C	1.151756	4.040073	0.741810
C	-1.247162	2.654517	0.628396
C	3.593469	2.772198	0.008754
C	-0.021009	4.629340	1.194560
C	-1.223168	3.948730	1.133666
C	-2.853726	1.169970	-0.344740
C	-2.432362	1.276555	-1.664988
C	-3.786098	0.208409	0.023067
C	-2.941758	0.396143	-2.610062
C	-4.299845	-0.649904	-0.936436
C	-3.876362	-0.566544	-2.255879
H	3.085488	-1.469266	0.856206
H	2.586717	-2.759586	-1.857638
H	5.044395	-3.146979	-1.809493
H	4.710708	-1.426147	-1.759791
H	5.167989	-2.275551	-0.284659
H	2.003955	-4.358661	-0.055535
H	3.516173	-4.002430	0.778339
H	3.535841	-4.807053	-0.787966
H	0.294184	-2.045355	-1.643955
H	1.483410	-1.801376	2.464918
H	2.276862	2.102170	-1.439387
H	-1.980420	-2.621866	-0.955058
H	-0.801624	-2.370344	3.161743
H	-0.113707	1.029256	-0.188728
H	2.076592	4.600536	0.786099
H	0.004234	5.635551	1.591441
H	-2.139820	4.410396	1.478470
H	-1.722949	2.034961	-1.969462
H	-4.107963	0.138725	1.054425
H	-2.607635	0.477283	-3.636483
H	-5.027844	-1.395530	-0.645093
H	-4.272141	-1.243614	-3.001476

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	1.732313
O2	C11	1.345101
O2	C14	1.421699
O3	C11	1.200083
O4	C21	1.362035
O4	C25	1.366910
N5	C22	1.148315
C6	C11	1.509715
C6	H31	1.094410
C6	C8	1.515698
C6	C7	1.537654
C7	C10	1.523880
C7	C9	1.525472
C7	H32	1.094223
C8	C13	1.389472
C8	C12	1.393159
C9	H35	1.092806
C9	H33	1.091014
C9	H34	1.090740
C10	H37	1.092873
C10	H36	1.090377
C10	H38	1.090930
C12	H39	1.083230
C12	C15	1.385543
C13	H40	1.083027
C13	C16	1.387145
C14	H41	1.094909
C14	C22	1.464199
C14	C17	1.513651
C15	C18	1.386683
C15	H42	1.081238
C16	C18	1.384747
C16	H43	1.081780
C17	C20	1.387552
C17	C19	1.391895
C19	C21	1.387188
C19	H44	1.083255
C20	H45	1.082313
C20	C23	1.388379
C21	C24	1.389554
C23	C24	1.382796
C23	H46	1.081948
C24	H47	1.082717
C25	C26	1.389951
C25	C27	1.388956
C26	C28	1.388443
C26	H48	1.082197
C27	H49	1.082660
C27	C29	1.386104
C28	H50	1.082480
C28	C30	1.387695
C29	C30	1.388242
C29	H51	1.082045
C30	H52	1.082118

Solvation input


CPCM Dielectric	-0.02920402Eh
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	-1706.65600476	Eh
Nuclear Repulsion	3047.54001532	Eh
Electronic Energy	-4754.19602007	Eh
One Electron Energy	-8389.27185874	Eh
Two Electron Energy	3635.07583867	Eh
Potential Energy	-3407.18186438	Eh
Kinetic Energy	1700.52585962	Eh
Virial Ratio	2.00360485
Dispersion correction	-0.032738041	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.43325	-17.04698	-0.61373
y	-10.23921	9.48841	-0.75080
z	-9.76374	9.56108	-0.20267
μ [Debye]			2.51810

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.65600476	Eh
Final Single Point Energy	-1706.6887428
CPCM Dielectric	-0.02920402	Eh
Nuclear Repulsion	3047.54001532	Eh
Dispersion correction	-0.032738041	Eh

Report data

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