Bioallethrin_S_CONF41_octanol

Title:	Bioallethrin_S_CONF41_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454213
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Bioallethrin_S_CONF41_octanol
O	-0.398435	-0.366154	-1.675717
O	-0.155477	-0.127852	0.534389
O	-4.027284	-2.343577	0.654363
C	2.371587	1.502536	-0.404763
C	2.778339	0.169292	0.145533
C	1.705068	0.236883	-0.923267
C	1.624069	2.453683	0.496982
C	3.277366	2.213659	-1.381567
C	4.075371	-0.458942	-0.173252
C	0.311668	-0.096585	-0.579309
C	4.916701	-1.036198	0.691212
C	-1.789197	-0.673979	-1.567693
C	6.209502	-1.630270	0.216756
C	4.689034	-1.148785	2.167774
C	-2.148922	-1.962473	-0.834443
C	-2.617267	0.399284	-0.907854
C	-3.544298	-0.127390	-0.092149
C	-3.343767	-1.576405	0.008978
C	-2.409186	1.829999	-1.234339
C	-4.622565	0.579865	0.655368
C	-4.216900	1.114129	1.998111
C	-3.005165	1.064028	2.536842
H	2.391042	-0.028962	1.139206
H	2.002168	-0.050717	-1.925940
H	0.948475	3.092073	-0.077203
H	1.041758	1.952862	1.267297
H	2.336170	3.108394	1.003826
H	4.074401	2.738607	-0.850638
H	3.744894	1.541006	-2.099470
H	2.715488	2.957402	-1.950074
H	4.366395	-0.443337	-1.219591
H	-2.098255	-0.739743	-2.613711
H	6.341061	-1.527772	-0.860566
H	7.063583	-1.154368	0.706457
H	6.268031	-2.694096	0.462893
H	5.484582	-0.637862	2.716859
H	3.741178	-0.732959	2.503627
H	4.722846	-2.194902	2.483538
H	-1.347509	-2.325317	-0.188975
H	-2.405016	-2.776224	-1.514163
H	-2.206312	1.971769	-2.297548
H	-1.546071	2.224548	-0.689946
H	-3.268887	2.440237	-0.959875
H	-5.013863	1.409702	0.058046
H	-5.472517	-0.095920	0.793832
H	-5.019993	1.587817	2.555308
H	-2.818461	1.487109	3.516031
H	-2.160088	0.606524	2.038264

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	1.428511
O1	C10	1.333801
O2	C10	1.208108
O3	C18	1.213371
C4	C5	1.498603
C4	C7	1.508843
C4	C8	1.510059
C4	C6	1.521503
C5	H23	1.084753
C5	C6	1.516184
C5	C9	1.476006
C6	H24	1.084590
C6	C10	1.473456
C7	H25	1.092546
C7	H27	1.092074
C7	H26	1.087793
C8	H28	1.092118
C8	H29	1.089233
C8	H30	1.091815
C9	C11	1.337295
C9	H31	1.086169
C11	C14	1.498247
C11	C13	1.499788
C12	C16	1.507641
C12	C15	1.525541
C12	H32	1.092701
C13	H33	1.090154
C13	H35	1.093497
C13	H34	1.093501
C14	H38	1.093257
C14	H37	1.088182
C14	H36	1.093359
C15	H39	1.091122
C15	H40	1.090777
C15	C18	1.512634
C16	C19	1.482173
C16	C17	1.342441
C17	C18	1.466316
C17	C20	1.490520
C19	H42	1.094075
C19	H41	1.091636
C19	H43	1.089407
C20	C21	1.500987
C20	H44	1.094777
C20	H45	1.094658
C21	C22	1.327043
C21	H46	1.086189
C22	H47	1.082898
C22	H48	1.082610

Solvation input


CPCM Dielectric	-0.03065090Eh
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	-965.42727190	Eh
Nuclear Repulsion	1834.17482799	Eh
Electronic Energy	-2799.60209989	Eh
One Electron Energy	-4955.08531737	Eh
Two Electron Energy	2155.48321748	Eh
Potential Energy	-1926.41592048	Eh
Kinetic Energy	960.98864858	Eh
Virial Ratio	2.00461881
Dispersion correction	-0.024167567	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.18184	-20.71058	1.47126
y	10.89541	-9.21424	1.68117
z	3.25228	-5.15403	-1.90175
μ [Debye]			7.45730

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4272719	Eh
Final Single Point Energy	-965.45143946
CPCM Dielectric	-0.0306509	Eh
Nuclear Repulsion	1834.17482799	Eh
Dispersion correction	-0.024167567	Eh

Report data

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