Allethrin_RR_CONF112_octanol

Title:	Allethrin_RR_CONF112_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453504
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_RR_CONF112_octanol
O	-0.194340	-0.377084	0.068661
O	0.869106	0.424421	-1.735275
O	-4.099519	-2.801348	0.268585
C	2.693893	1.738213	0.451740
C	3.377780	0.539414	-0.116942
C	1.950214	0.412185	0.399435
C	3.047155	2.220126	1.838745
C	2.322186	2.868497	-0.477536
C	4.484766	-0.160902	0.569710
C	0.854404	0.170337	-0.554220
C	5.187440	-1.184060	0.073049
C	-1.380530	-0.684766	-0.667340
C	6.320084	-1.788367	0.846800
C	4.929663	-1.820757	-1.258175
C	-1.863705	-2.090066	-0.341605
C	-2.502620	0.229716	-0.239762
C	-3.606031	-0.466623	0.100792
C	-3.311578	-1.908891	0.040893
C	-2.317253	1.699720	-0.269979
C	-4.924413	0.003758	0.506494
C	-5.549945	1.078660	0.022274
C	-6.898454	1.534179	0.458117
H	3.437466	0.541650	-1.200646
H	1.828177	-0.076712	1.359281
H	3.200692	1.408091	2.548704
H	3.956617	2.824253	1.818647
H	2.245464	2.846778	2.234357
H	2.178165	2.552300	-1.508027
H	1.409015	3.367330	-0.145735
H	3.119106	3.615124	-0.476477
H	4.752397	0.199729	1.558166
H	-1.195402	-0.563233	-1.737023
H	6.510734	-1.261027	1.781809
H	6.118957	-2.836293	1.085959
H	7.243879	-1.778762	0.261868
H	4.038036	-1.446581	-1.756998
H	5.778236	-1.672395	-1.930475
H	4.813500	-2.901312	-1.145440
H	-1.315486	-2.513571	0.503483
H	-1.764605	-2.786036	-1.175281
H	-3.083245	2.220365	0.301688
H	-2.357849	2.069701	-1.297864
H	-1.343032	1.986621	0.128727
H	-5.435964	-0.606708	1.245893
H	-5.077019	1.666875	-0.758440
H	-7.317747	0.893061	1.233357
H	-6.857825	2.554949	0.845614
H	-7.595655	1.553602	-0.382813

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	C12	1.429480
O1	C10	1.336980
O2	C10	1.208166
O3	C18	1.212095
C4	C6	1.521231
C4	C7	1.510237
C4	C8	1.509722
C4	C5	1.492722
C5	C6	1.523410
C5	H23	1.085349
C5	C9	1.478970
C6	H24	1.084075
C6	C10	1.472667
C7	H26	1.092014
C7	H25	1.089503
C7	H27	1.091746
C8	H29	1.092157
C8	H30	1.092032
C8	H28	1.087490
C9	H31	1.085692
C9	C11	1.336890
C11	C14	1.497995
C11	C13	1.498920
C12	C16	1.509366
C12	H32	1.092366
C12	C15	1.521325
C13	H35	1.093451
C13	H34	1.093525
C13	H33	1.090265
C14	H37	1.092737
C14	H36	1.088040
C14	H38	1.092613
C15	C18	1.508465
C15	H40	1.090509
C15	H39	1.092737
C16	C19	1.481953
C16	C17	1.348474
C17	C20	1.457389
C17	C18	1.473237
C19	H42	1.093198
C19	H41	1.088402
C19	H43	1.091048
C20	H44	1.086768
C20	C21	1.334606
C21	C22	1.488601
C21	H45	1.085896
C22	H47	1.092601
C22	H46	1.089879
C22	H48	1.092534

Solvation input


CPCM Dielectric	-0.02822691Eh
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	-965.43557448	Eh
Nuclear Repulsion	1764.94219687	Eh
Electronic Energy	-2730.37777135	Eh
One Electron Energy	-4816.13845093	Eh
Two Electron Energy	2085.76067958	Eh
Potential Energy	-1926.43063339	Eh
Kinetic Energy	960.99505891	Eh
Virial Ratio	2.00462075
Dispersion correction	-0.021350322	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.45654	-15.31455	1.14199
y	11.35856	-9.69078	1.66778
z	3.35122	-2.93731	0.41391
μ [Debye]			5.24433

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.43557448	Eh
Final Single Point Energy	-965.4569248
CPCM Dielectric	-0.02822691	Eh
Nuclear Repulsion	1764.94219687	Eh
Dispersion correction	-0.021350322	Eh

Report data

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