Bioresmethrin_CONF446_octanol

Title:	Bioresmethrin_CONF446_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454560
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Bioresmethrin_CONF446_octanol
O	-1.382905	1.794601	0.958416
O	-0.733631	-0.247870	1.603364
O	1.798352	1.476393	-1.759070
C	-3.198342	-1.073253	-0.193464
C	-3.587480	-1.157384	1.252810
C	-2.937204	0.106262	0.726984
C	-2.062145	-1.943330	-0.673091
C	-4.262349	-0.855701	-1.241695
C	-4.989193	-1.098491	1.713255
C	-1.577956	0.485602	1.149353
C	-5.558961	-1.974301	2.546091
C	-6.981565	-1.811214	2.986686
C	-4.827520	-3.164050	3.109972
C	-0.103170	2.341442	1.258055
C	0.871988	2.095940	0.159348
C	2.249536	2.485570	0.155282
C	0.657520	1.491176	-1.031271
C	2.760341	2.083451	-1.032967
C	4.123222	2.147962	-1.618428
C	4.767985	0.784576	-1.712980
C	5.041105	0.204338	-2.946155
C	5.088748	0.080581	-0.553948
C	5.631090	-1.052026	-3.023194
C	5.677052	-1.172697	-0.627141
C	5.951236	-1.743784	-1.864404
H	-2.928241	-1.783109	1.846594
H	-3.601863	0.949489	0.572998
H	-1.348213	-2.189213	0.109749
H	-2.463090	-2.885502	-1.052627
H	-1.515782	-1.468885	-1.491559
H	-5.038203	-0.161886	-0.919734
H	-3.820021	-0.450459	-2.154117
H	-4.747489	-1.799073	-1.500838
H	-5.586508	-0.267265	1.349953
H	-7.583659	-2.678925	2.703651
H	-7.447988	-0.923345	2.559215
H	-7.048225	-1.734446	4.075670
H	-5.512506	-3.841117	3.621051
H	-4.070575	-2.868200	3.840692
H	-4.317679	-3.742324	2.337858
H	0.275402	1.961109	2.209911
H	-0.272796	3.411635	1.384771
H	2.786176	2.993746	0.941577
H	-0.211115	1.045123	-1.490506
H	4.726066	2.804920	-0.988405
H	4.087556	2.609765	-2.608834
H	4.793534	0.738624	-3.856063
H	4.876067	0.518274	0.415095
H	5.839410	-1.489463	-3.991527
H	5.923867	-1.705210	0.282783
H	6.411965	-2.721678	-1.922479

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	1.337154
O1	C14	1.423566
O2	C10	1.207059
O3	C17	1.353295
O3	C18	1.349507
C4	C6	1.518774
C4	C8	1.509380
C4	C5	1.500072
C4	C7	1.509311
C5	C9	1.476576
C5	C6	1.515306
C5	H26	1.085683
C6	H27	1.084673
C6	C10	1.473041
C7	H28	1.087656
C7	H30	1.092474
C7	H29	1.092013
C8	H32	1.091966
C8	H31	1.089490
C8	H33	1.092001
C9	H34	1.086145
C9	C11	1.336149
C11	C12	1.498173
C11	C13	1.506144
C12	H35	1.093411
C12	H37	1.093720
C12	H36	1.090226
C13	H38	1.090334
C13	H39	1.092907
C13	H40	1.091100
C14	H41	1.092703
C14	H42	1.090937
C14	C15	1.489416
C15	C16	1.431596
C15	C17	1.352520
C16	H43	1.079113
C16	C18	1.354458
C17	H44	1.079068
C18	C19	1.484712
C19	H46	1.093361
C19	H45	1.091762
C19	C20	1.511119
C20	C22	1.393504
C20	C21	1.389961
C21	H47	1.083829
C21	C23	1.390132
C22	C24	1.386421
C22	H48	1.084367
C23	H49	1.082782
C23	C25	1.387017
C24	H50	1.082797
C24	C25	1.390013
C25	H51	1.082553

Solvation input


CPCM Dielectric	-0.02770043Eh
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	-1079.75303127	Eh
Nuclear Repulsion	2052.40441808	Eh
Electronic Energy	-3132.15744935	Eh
One Electron Energy	-5544.15978030	Eh
Two Electron Energy	2412.00233096	Eh
Potential Energy	-2154.60533000	Eh
Kinetic Energy	1074.85229873	Eh
Virial Ratio	2.00455945
Dispersion correction	-0.022297570	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.06083	25.52715	-0.53368
y	-14.63907	15.25404	0.61497
z	5.78179	-5.87522	-0.09342
μ [Debye]			2.08324

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75303127	Eh
Final Single Point Energy	-1079.77532884
CPCM Dielectric	-0.02770043	Eh
Nuclear Repulsion	2052.40441808	Eh
Dispersion correction	-0.022297570	Eh

Report data

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