Allethrin_CONF193_octanol

Title:	Allethrin_CONF193_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453321
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Allethrin_CONF193_octanol
O	0.338288	0.584859	1.307221
O	-0.033911	0.281981	-0.876112
O	4.367772	1.560257	-1.026347
C	-2.823994	1.531947	-0.108283
C	-2.955687	0.046801	-0.263620
C	-1.870027	0.606095	0.629574
C	-2.345174	2.348271	-1.283104
C	-3.820993	2.266370	0.753795
C	-4.057329	-0.720346	0.360954
C	-0.455373	0.473706	0.239676
C	-5.015365	-1.390677	-0.285911
C	1.753589	0.509991	1.147889
C	-6.066862	-2.147349	0.467839
C	-5.144570	-1.449903	-1.776975
C	2.405542	1.666004	0.398402
C	2.259217	-0.736615	0.466878
C	3.267359	-0.456809	-0.374004
C	3.478462	0.993263	-0.425658
C	1.730815	-2.069488	0.841060
C	4.143700	-1.403779	-1.117318
C	5.405902	-1.766763	-0.388746
C	5.727578	-1.418601	0.850905
H	-2.597444	-0.332523	-1.215541
H	-2.047499	0.534083	1.697360
H	-1.717573	1.787255	-1.971939
H	-3.204958	2.711407	-1.850025
H	-1.782114	3.222843	-0.949616
H	-4.724499	2.490701	0.182460
H	-4.121553	1.697498	1.633287
H	-3.405974	3.214867	1.100537
H	-4.075785	-0.733464	1.447313
H	2.110091	0.489567	2.180925
H	-7.067595	-1.777562	0.228263
H	-6.057568	-3.207066	0.197936
H	-5.932700	-2.076146	1.547467
H	-4.369116	-0.898300	-2.305608
H	-5.121158	-2.484238	-2.130085
H	-6.108940	-1.040836	-2.090597
H	2.831457	2.419445	1.061506
H	1.711213	2.179970	-0.269929
H	1.691931	-2.177981	1.927138
H	2.335713	-2.879824	0.438753
H	0.709594	-2.206184	0.476302
H	3.601860	-2.322570	-1.360599
H	4.414593	-0.970576	-2.085259
H	6.098725	-2.379123	-0.958049
H	6.662861	-1.738980	1.292117
H	5.082554	-0.812941	1.476605

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C10	1.334880
O1	C12	1.426208
O2	C10	1.208045
O3	C18	1.213747
C4	C5	1.499043
C4	C7	1.508595
C4	C6	1.520424
C4	C8	1.508828
C5	C6	1.513031
C5	H23	1.085531
C5	C9	1.480616
C6	C10	1.473361
C6	H24	1.084827
C7	H27	1.092304
C7	H25	1.087711
C7	H26	1.092015
C8	H28	1.092278
C8	H30	1.091841
C8	H29	1.089705
C9	H31	1.086595
C9	C11	1.336268
C11	C14	1.497823
C11	C13	1.498779
C12	C15	1.524185
C12	H32	1.093012
C12	C16	1.507800
C13	H34	1.093588
C13	H35	1.090260
C13	H33	1.093438
C14	H38	1.093483
C14	H37	1.093199
C14	H36	1.088599
C15	H39	1.090314
C15	H40	1.092209
C15	C18	1.510898
C16	C17	1.342283
C16	C19	1.481814
C17	C18	1.466268
C17	C20	1.489040
C19	H42	1.088300
C19	H41	1.092176
C19	H43	1.092990
C20	H45	1.094513
C20	H44	1.094054
C20	C21	1.501908
C21	H46	1.085861
C21	C22	1.327188
C22	H48	1.083688
C22	H47	1.082620

Solvation input


CPCM Dielectric	-0.03185333Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-965.42655404	Eh
Nuclear Repulsion	1806.76766301	Eh
Electronic Energy	-2772.19421706	Eh
One Electron Energy	-4900.14522740	Eh
Two Electron Energy	2127.95101035	Eh
Potential Energy	-1926.42754555	Eh
Kinetic Energy	961.00099151	Eh
Virial Ratio	2.00460516
Dispersion correction	-0.023234576	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.20692	21.06898	-2.13793
y	-6.32189	5.26783	-1.05406
z	0.37491	1.18530	1.56021
μ [Debye]			7.24125

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42655404	Eh
Final Single Point Energy	-965.44978862
CPCM Dielectric	-0.03185333	Eh
Nuclear Repulsion	1806.76766301	Eh
Dispersion correction	-0.023234576	Eh

Report data

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