Allethrin_CONF90_octanol

Title:	Allethrin_CONF90_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453381
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_CONF90_octanol
O	0.270664	0.404139	-0.311011
O	-0.713002	-0.253822	1.592122
O	4.527271	2.209868	-0.775887
C	-2.798078	-1.482751	-0.410481
C	-3.340695	-0.202281	0.148042
C	-1.947979	-0.223642	-0.458205
C	-2.474576	-2.599561	0.551350
C	-3.293875	-1.984234	-1.745401
C	-4.406355	0.575044	-0.512833
C	-0.766928	-0.041134	0.404217
C	-5.465797	1.101947	0.108178
C	1.519312	0.657585	0.336266
C	-6.497784	1.880130	-0.649103
C	-5.704247	0.958488	1.588930
C	2.177747	1.902690	-0.240159
C	2.497833	-0.458715	0.066471
C	3.672616	0.012972	-0.380248
C	3.602748	1.474190	-0.503640
C	2.142987	-1.867259	0.362197
C	4.936885	-0.743061	-0.639461
C	5.711603	-0.907091	0.635633
C	6.874533	-0.326465	0.900884
H	-3.348768	-0.167151	1.232945
H	-1.852720	0.217123	-1.444468
H	-2.213872	-2.249110	1.547122
H	-3.345453	-3.250160	0.654546
H	-1.651099	-3.214714	0.182247
H	-3.451790	-1.186336	-2.469971
H	-2.575364	-2.681908	-2.180181
H	-4.239681	-2.517136	-1.626569
H	-4.308828	0.726759	-1.583693
H	1.365427	0.756598	1.413527
H	-7.486532	1.424225	-0.547575
H	-6.588046	2.897240	-0.257570
H	-6.266763	1.948614	-1.712311
H	-5.775805	-0.087003	1.894825
H	-4.904021	1.409307	2.179636
H	-6.633387	1.443949	1.887452
H	2.131493	2.768282	0.420499
H	1.716203	2.185919	-1.189945
H	1.901313	-1.986151	1.420899
H	2.950678	-2.555440	0.120362
H	1.259138	-2.178331	-0.199277
H	4.702850	-1.725392	-1.057254
H	5.538702	-0.216274	-1.382304
H	5.247230	-1.537831	1.389005
H	7.373098	-0.481248	1.849670
H	7.374985	0.315436	0.185104

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	1.336569
O1	C12	1.429099
O2	C10	1.207999
O3	C18	1.212470
C4	C5	1.498661
C4	C6	1.519968
C4	C8	1.509739
C4	C7	1.508985
C5	H23	1.085502
C5	C6	1.519095
C5	C9	1.475338
C6	C10	1.473758
C6	H24	1.084464
C7	H25	1.087357
C7	H27	1.092138
C7	H26	1.091950
C8	H28	1.089303
C8	H30	1.092087
C8	H29	1.091806
C9	C11	1.336300
C9	H31	1.085942
C11	C14	1.506674
C11	C13	1.498012
C12	H32	1.092692
C12	C15	1.521870
C12	C16	1.508780
C13	H35	1.090171
C13	H33	1.093517
C13	H34	1.093599
C14	H36	1.091670
C14	H37	1.092032
C14	H38	1.089995
C15	H39	1.089889
C15	H40	1.093314
C15	C18	1.511179
C16	C19	1.482351
C16	C17	1.342446
C17	C18	1.468082
C17	C20	1.495712
C19	H41	1.092425
C19	H42	1.088321
C19	H43	1.092341
C20	H44	1.092839
C20	C21	1.500986
C20	H45	1.091560
C21	C22	1.326609
C21	H46	1.086759
C22	H47	1.082922
C22	H48	1.083896

Solvation input


CPCM Dielectric	-0.02950928Eh
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	-965.42824780	Eh
Nuclear Repulsion	1767.39770943	Eh
Electronic Energy	-2732.82595723	Eh
One Electron Energy	-4820.91403512	Eh
Two Electron Energy	2088.08807789	Eh
Potential Energy	-1926.41389514	Eh
Kinetic Energy	960.98564734	Eh
Virial Ratio	2.00462296
Dispersion correction	-0.022087616	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.53946	19.74232	-1.79714
y	-9.32661	7.89762	-1.42899
z	0.40140	-0.74305	-0.34165
μ [Debye]			5.90029

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4282478	Eh
Final Single Point Energy	-965.45033541
CPCM Dielectric	-0.02950928	Eh
Nuclear Repulsion	1767.39770943	Eh
Dispersion correction	-0.022087616	Eh

Report data

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