Bioallethrin_S_CONF9_octanol

Title:	Bioallethrin_S_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454229
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_CONF9_octanol
O	-0.417246	-0.368161	-1.673045
O	-0.171941	-0.165887	0.540639
O	-4.121382	-2.330903	0.562818
C	2.379912	1.436513	-0.394741
C	2.769923	0.095953	0.152101
C	1.697740	0.179256	-0.912935
C	1.643250	2.396626	0.506182
C	3.303003	2.132391	-1.365585
C	4.060695	-0.543656	-0.179068
C	0.297742	-0.131605	-0.571606
C	4.977640	-0.977264	0.691821
C	-1.813796	-0.648661	-1.573416
C	6.250175	-1.609249	0.212896
C	4.854397	-0.878238	2.181284
C	-2.201115	-1.945445	-0.870000
C	-2.623536	0.425141	-0.892493
C	-3.571735	-0.102874	-0.102242
C	-3.407492	-1.559072	-0.043167
C	-2.382909	1.858820	-1.180059
C	-4.641149	0.609754	0.652425
C	-4.236128	1.098470	2.012413
C	-3.030166	1.007031	2.558389
H	2.387202	-0.101212	1.148221
H	1.988708	-0.112731	-1.916278
H	0.984788	3.050544	-0.070485
H	1.044156	1.902154	1.267758
H	2.362270	3.035061	1.023829
H	4.099778	2.650840	-0.827725
H	3.772295	1.448804	-2.072063
H	2.757237	2.879243	-1.945497
H	4.275659	-0.662965	-1.237165
H	-2.122419	-0.685922	-2.621023
H	6.354652	-2.626664	0.599876
H	6.304072	-1.657420	-0.874810
H	7.122496	-1.054037	0.568539
H	5.673112	-0.281398	2.592272
H	3.922285	-0.428942	2.518551
H	4.934757	-1.865949	2.643082
H	-1.416784	-2.321988	-0.211419
H	-2.448316	-2.748034	-1.565246
H	-2.176505	2.024442	-2.237625
H	-1.512866	2.219974	-0.627186
H	-3.227047	2.481303	-0.890697
H	-5.006494	1.464036	0.074254
H	-5.508230	-0.048323	0.764785
H	-5.033752	1.573685	2.575807
H	-2.842273	1.394700	3.551481
H	-2.192612	0.542206	2.054276

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	1.427921
O1	C10	1.334292
O2	C10	1.207835
O3	C18	1.213499
C4	C5	1.499415
C4	C7	1.508692
C4	C8	1.509596
C4	C6	1.521374
C5	H23	1.085175
C5	C6	1.513545
C5	C9	1.478129
C6	H24	1.084719
C6	C10	1.474156
C7	H25	1.092578
C7	H27	1.092038
C7	H26	1.087848
C8	H28	1.092215
C8	H29	1.089329
C8	H30	1.091763
C9	H31	1.086284
C9	C11	1.336881
C11	C14	1.497830
C11	C13	1.499373
C12	C16	1.507443
C12	C15	1.525273
C12	H32	1.092757
C13	H33	1.093527
C13	H35	1.093474
C13	H34	1.090105
C14	H38	1.093292
C14	H37	1.088324
C14	H36	1.093354
C15	H39	1.091187
C15	H40	1.090241
C15	C18	1.512707
C16	C19	1.481901
C16	C17	1.342527
C17	C18	1.466621
C17	C20	1.490304
C19	H42	1.092280
C19	H41	1.090174
C19	H43	1.088019
C20	C21	1.500817
C20	H44	1.094329
C20	H45	1.094312
C21	C22	1.326950
C21	H46	1.086023
C22	H47	1.082508
C22	H48	1.082446

Solvation input


CPCM Dielectric	-0.03053846Eh
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	-965.42710904	Eh
Nuclear Repulsion	1832.77050834	Eh
Electronic Energy	-2798.19761738	Eh
One Electron Energy	-4952.24769248	Eh
Two Electron Energy	2154.05007510	Eh
Potential Energy	-1926.42606294	Eh
Kinetic Energy	960.99895389	Eh
Virial Ratio	2.00460787
Dispersion correction	-0.024250987	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.80760	-21.25526	1.55234
y	11.24318	-9.51015	1.73303
z	3.54322	-5.37292	-1.82971
μ [Debye]			7.52346

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42710904	Eh
Final Single Point Energy	-965.45136003
CPCM Dielectric	-0.03053846	Eh
Nuclear Repulsion	1832.77050834	Eh
Dispersion correction	-0.024250987	Eh

Report data

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