Fenvalerate_CONF39_octanol

Title:	Fenvalerate_CONF39_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459752
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_CONF39_octanol
Cl	-0.059604	-3.347701	4.100067
O	2.342439	0.745565	-0.514817
O	1.279052	-0.391625	-2.115259
O	-3.509224	1.085299	-0.362604
N	2.457827	3.855311	0.548168
C	2.965766	-1.502407	-0.775432
C	3.220751	-2.556966	-1.861003
C	2.227441	-2.018369	0.445630
C	4.034927	-1.960576	-3.004443
C	3.949745	-3.756866	-1.268149
C	2.116872	-0.348881	-1.256010
C	2.779283	-1.884660	1.714014
C	0.957491	-2.578102	0.325345
C	1.358294	1.773889	-0.583427
C	2.087338	-2.297558	2.843766
C	0.252036	-2.994407	1.442383
C	0.103987	1.373513	0.158659
C	0.824245	-2.846389	2.696478
C	-1.123592	1.449662	-0.482085
C	0.198861	0.906221	1.465814
C	-2.272242	1.077705	0.208952
C	1.985782	2.935975	0.048245
C	-0.951609	0.513974	2.129587
C	-2.189445	0.605122	1.510943
C	-3.877533	2.061386	-1.247747
C	-4.691456	1.671979	-2.302346
C	-3.524334	3.394914	-1.078730
C	-5.154198	2.626429	-3.196243
C	-3.983397	4.335815	-1.989647
C	-4.798380	3.959918	-3.048937
H	3.931179	-1.106247	-0.444969
H	2.258689	-2.897790	-2.255554
H	4.219780	-2.709514	-3.775953
H	3.533775	-1.120892	-3.487636
H	5.006408	-1.607557	-2.649838
H	4.180883	-4.485655	-2.047048
H	3.356434	-4.269402	-0.510233
H	4.894424	-3.458528	-0.806088
H	3.763725	-1.448117	1.830926
H	0.497131	-2.689223	-0.648780
H	1.127454	2.041988	-1.619594
H	2.530781	-2.185917	3.824313
H	-0.735700	-3.421647	1.332070
H	-1.177289	1.792857	-1.508405
H	1.157268	0.846766	1.966134
H	-0.888978	0.144305	3.144430
H	-3.090031	0.307859	2.033396
H	-4.964000	0.630281	-2.416419
H	-2.903601	3.706207	-0.247822
H	-5.792491	2.321564	-4.015514
H	-3.705213	5.374049	-1.860686
H	-5.155911	4.701054	-3.751440

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	1.732791
O2	C11	1.340917
O2	C14	1.425026
O3	C11	1.200866
O4	C21	1.362666
O4	C25	1.368165
N5	C22	1.148011
C6	C11	1.510695
C6	H31	1.094610
C6	C8	1.517344
C6	C7	1.534789
C7	C9	1.525129
C7	H32	1.094255
C7	C10	1.524030
C8	C13	1.393034
C8	C12	1.389678
C9	H35	1.092768
C9	H33	1.091012
C9	H34	1.090733
C10	H38	1.093126
C10	H36	1.091440
C10	H37	1.090481
C12	C15	1.387664
C12	H39	1.083219
C13	H40	1.083143
C13	C16	1.385190
C14	H41	1.094900
C14	C22	1.463965
C14	C17	1.511383
C15	H42	1.081932
C15	C18	1.385032
C16	H43	1.081816
C16	C18	1.386393
C17	C19	1.386832
C17	C20	1.391408
C19	H44	1.083512
C19	C21	1.391144
C20	C23	1.384931
C20	H45	1.082774
C21	C24	1.387577
C23	H46	1.081889
C23	C24	1.386819
C24	H47	1.082764
C25	C27	1.389825
C25	C26	1.387908
C26	C28	1.387140
C26	H48	1.082787
C27	H49	1.082876
C27	C29	1.387733
C28	C30	1.387984
C28	H50	1.082389
C29	H51	1.082565
C29	C30	1.388377
C30	H52	1.081953

Solvation input


CPCM Dielectric	-0.03147455Eh
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	-1706.65734354	Eh
Nuclear Repulsion	2953.78333882	Eh
Electronic Energy	-4660.44068237	Eh
One Electron Energy	-8202.06488246	Eh
Two Electron Energy	3541.62420009	Eh
Potential Energy	-3407.19247788	Eh
Kinetic Energy	1700.53513434	Eh
Virial Ratio	2.00360017
Dispersion correction	-0.030817286	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.20304	-11.03441	0.16863
y	-4.22731	3.34629	-0.88102
z	-22.43306	21.64739	-0.78567
μ [Debye]			3.03094

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1706.65734354	Eh
Final Single Point Energy	-1706.68816083
CPCM Dielectric	-0.03147455	Eh
Nuclear Repulsion	2953.78333882	Eh
Dispersion correction	-0.030817286	Eh

Report data

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