Allethrin_RR_CONF82_octanol

Title:	Allethrin_RR_CONF82_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453554
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_CONF82_octanol
O	-0.340591	-0.506502	0.025347
O	0.814349	-0.023861	-1.836037
O	-4.394415	-2.682714	0.285312
C	2.691470	1.332402	0.312721
C	3.308597	0.066473	-0.202094
C	1.885714	0.041787	0.302598
C	3.096921	1.839423	1.674354
C	2.384717	2.438010	-0.666895
C	4.351070	-0.671127	0.551326
C	0.767065	-0.157895	-0.637170
C	5.645209	-0.734436	0.225583
C	-1.555888	-0.749196	-0.686059
C	6.611887	-1.531916	1.047135
C	6.247472	-0.036226	-0.954620
C	-2.121259	-2.119179	-0.341802
C	-2.607382	0.236797	-0.241862
C	-3.749283	-0.384875	0.117348
C	-3.550721	-1.843543	0.054439
C	-2.330432	1.692236	-0.286015
C	-5.028914	0.167175	0.541236
C	-5.564317	1.316698	0.123553
C	-6.877977	1.845043	0.584816
H	3.398255	0.028463	-1.283590
H	1.730283	-0.398436	1.281939
H	3.251173	1.036818	2.395226
H	4.028144	2.406552	1.607819
H	2.333433	2.505779	2.080944
H	2.211257	2.080453	-1.679723
H	1.508044	3.011342	-0.356743
H	3.227748	3.130935	-0.708959
H	4.021755	-1.201791	1.440363
H	-1.385424	-0.643597	-1.759884
H	6.128664	-2.025080	1.890659
H	7.098977	-2.301746	0.442389
H	7.411539	-0.897901	1.439768
H	7.061747	0.619390	-0.634455
H	6.689226	-0.755010	-1.650097
H	5.536710	0.572910	-1.510395
H	-1.592558	-2.564174	0.504846
H	-2.072608	-2.830254	-1.167069
H	-2.491085	2.081586	-1.295100
H	-1.294878	1.912423	-0.024897
H	-2.978728	2.250206	0.388449
H	-5.593835	-0.443936	1.240217
H	-5.043696	1.917069	-0.616099
H	-7.557686	1.993621	-0.257523
H	-7.360279	1.177755	1.299108
H	-6.759832	2.822406	1.059134

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	1.336921
O1	C12	1.428967
O2	C10	1.207263
O3	C18	1.212159
C4	C6	1.521523
C4	C5	1.499485
C4	C7	1.508478
C4	C8	1.508680
C5	C6	1.509940
C5	C9	1.482716
C5	H23	1.085872
C6	H24	1.084926
C6	C10	1.474589
C7	H26	1.092355
C7	H25	1.089782
C7	H27	1.091906
C8	H29	1.092456
C8	H30	1.092069
C8	H28	1.088005
C9	H31	1.086480
C9	C11	1.336006
C11	C14	1.497697
C11	C13	1.498462
C12	H32	1.092387
C12	C15	1.521516
C12	C16	1.508354
C13	H33	1.090068
C13	H35	1.093425
C13	H34	1.093441
C14	H37	1.093383
C14	H36	1.093335
C14	H38	1.088630
C15	H40	1.090440
C15	C18	1.508756
C15	H39	1.092867
C16	C19	1.482212
C16	C17	1.348868
C17	C20	1.456673
C17	C18	1.473464
C19	H42	1.090430
C19	H41	1.093460
C19	H43	1.089275
C20	C21	1.335110
C20	H44	1.086815
C21	C22	1.489166
C21	H45	1.085623
C22	H48	1.092783
C22	H47	1.090001
C22	H46	1.092527

Solvation input


CPCM Dielectric	-0.02866000Eh
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	-965.43573177	Eh
Nuclear Repulsion	1755.60063415	Eh
Electronic Energy	-2721.03636592	Eh
One Electron Energy	-4797.40000991	Eh
Two Electron Energy	2076.36364399	Eh
Potential Energy	-1926.42863830	Eh
Kinetic Energy	960.99290653	Eh
Virial Ratio	2.00462316
Dispersion correction	-0.021498645	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.93785	-18.59183	1.34602
y	14.70668	-12.77265	1.93402
z	4.01071	-3.56266	0.44805
μ [Debye]			6.09658

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.43573177	Eh
Final Single Point Energy	-965.45723042
CPCM Dielectric	-0.02866	Eh
Nuclear Repulsion	1755.60063415	Eh
Dispersion correction	-0.021498645	Eh

Report data

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