Bioallethrin_CONF170_octanol

Title:	Bioallethrin_CONF170_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453948
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_CONF170_octanol
O	-0.398339	-0.033024	0.957129
O	0.590263	-1.835530	0.065614
O	-4.967080	0.787429	1.243153
C	3.051024	-0.836285	1.742019
C	3.204015	-0.396838	0.318293
C	1.909010	-0.102857	1.060416
C	3.752551	-0.072009	2.839396
C	2.958983	-2.314874	2.030722
C	4.069382	0.722661	-0.097946
C	0.667359	-0.773140	0.635986
C	4.859626	0.716160	-1.175801
C	-1.704505	-0.482124	0.589044
C	4.962026	-0.462591	-2.108383
C	5.707319	1.901580	-1.522707
C	-2.724997	-0.061086	1.635827
C	-2.166037	0.177069	-0.688714
C	-3.391633	0.708403	-0.552311
C	-3.860956	0.518084	0.825902
C	-1.333914	0.128742	-1.915167
C	-4.260133	1.327083	-1.601186
C	-5.049532	0.267776	-2.313529
C	-6.368917	0.136725	-2.257752
H	3.122605	-1.206955	-0.399586
H	1.773329	0.922500	1.386539
H	4.795105	-0.387119	2.919547
H	3.743494	1.006087	2.683593
H	3.275234	-0.266212	3.801891
H	3.955579	-2.704168	2.248513
H	2.335657	-2.506521	2.906800
H	2.559462	-2.893305	1.201051
H	4.051590	1.613350	0.522987
H	-1.701842	-1.567155	0.459821
H	3.995417	-0.733005	-2.538394
H	5.346038	-1.351598	-1.603844
H	5.633815	-0.251616	-2.940388
H	5.456593	2.286616	-2.515165
H	6.766178	1.630541	-1.558838
H	5.593807	2.716414	-0.807390
H	-2.322895	0.723288	2.282758
H	-3.058952	-0.877310	2.276289
H	-1.153276	-0.905643	-2.215931
H	-1.801152	0.646568	-2.750457
H	-0.354998	0.583757	-1.747619
H	-3.643121	1.872679	-2.319763
H	-4.934228	2.053910	-1.143919
H	-4.467870	-0.441040	-2.896733
H	-6.878809	-0.653112	-2.794984
H	-6.989024	0.817292	-1.685206

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	1.429422
O1	C10	1.336644
O2	C10	1.208280
O3	C18	1.212500
C4	C8	1.509320
C4	C5	1.497837
C4	C7	1.510131
C4	C6	1.518781
C5	H23	1.085480
C5	C6	1.521253
C5	C9	1.474921
C6	H24	1.084492
C6	C10	1.473471
C7	H27	1.091761
C7	H26	1.089334
C7	H25	1.092079
C8	H30	1.087453
C8	H29	1.092143
C8	H28	1.091873
C9	H31	1.085910
C9	C11	1.336525
C11	C14	1.498048
C11	C13	1.506535
C12	C16	1.510037
C12	H32	1.092702
C12	C15	1.521326
C13	H33	1.091955
C13	H34	1.091952
C13	H35	1.089974
C14	H38	1.090192
C14	H37	1.093595
C14	H36	1.093659
C15	H40	1.089926
C15	C18	1.510569
C15	H39	1.093366
C16	C17	1.342761
C16	C19	1.482886
C17	C20	1.495726
C17	C18	1.468318
C19	H41	1.092264
C19	H42	1.088193
C19	H43	1.092423
C20	H45	1.091684
C20	H44	1.093038
C20	C21	1.500905
C21	H46	1.086682
C21	C22	1.327050
C22	H47	1.082798
C22	H48	1.084211

Solvation input


CPCM Dielectric	-0.02926713Eh
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	-965.42820416	Eh
Nuclear Repulsion	1772.48099550	Eh
Electronic Energy	-2737.90919966	Eh
One Electron Energy	-4831.11145553	Eh
Two Electron Energy	2093.20225587	Eh
Potential Energy	-1926.40839642	Eh
Kinetic Energy	960.98019226	Eh
Virial Ratio	2.00462862
Dispersion correction	-0.021873183	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.44995	-21.22316	2.22679
y	0.42155	-0.09262	0.32894
z	-6.60799	5.99298	-0.61501
μ [Debye]			5.93119

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42820416	Eh
Final Single Point Energy	-965.45007734
CPCM Dielectric	-0.02926713	Eh
Nuclear Repulsion	1772.4809955	Eh
Dispersion correction	-0.021873183	Eh

Report data

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