Allethrin_RS_CONF232_octanol

Title:	Allethrin_RS_CONF232_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453741
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_RS_CONF232_octanol
O	0.024808	1.037793	0.758301
O	1.130288	2.461449	-0.554491
O	-2.879556	-1.005996	-1.855867
C	3.732762	1.140607	0.479587
C	3.001911	-0.139497	0.200635
C	2.316792	1.002945	0.957751
C	4.130039	2.071484	-0.641303
C	4.770914	1.086335	1.577554
C	2.526824	-0.511599	-1.156227
C	1.139552	1.609671	0.299090
C	1.589063	-1.431474	-1.406828
C	-1.224675	1.429159	0.172302
C	0.871955	-2.200978	-0.340858
C	1.176416	-1.762603	-2.808635
C	-1.435637	0.838153	-1.215953
C	-2.286577	0.794339	1.035193
C	-2.993941	-0.125455	0.362260
C	-2.494913	-0.219109	-1.017504
C	-2.416179	1.191652	2.457378
C	-4.061608	-1.041730	0.866211
C	-3.446291	-2.340518	1.303094
C	-3.603784	-3.500675	0.678832
H	3.266858	-0.976088	0.840448
H	2.171440	0.826667	2.019041
H	4.210728	3.097324	-0.277137
H	5.113431	1.782021	-1.017910
H	3.446971	2.078123	-1.485858
H	4.927043	2.073516	2.017802
H	4.479967	0.408640	2.381908
H	5.730183	0.742363	1.185502
H	2.984566	-0.006408	-2.001443
H	-1.308103	2.518997	0.184097
H	1.136066	-1.896346	0.670167
H	1.082236	-3.270138	-0.433882
H	-0.210863	-2.095666	-0.450277
H	1.703617	-1.159205	-3.547884
H	0.102557	-1.607345	-2.946834
H	1.365092	-2.815305	-3.036575
H	-0.532159	0.412389	-1.654635
H	-1.806227	1.589235	-1.917111
H	-2.456675	2.279004	2.551134
H	-3.302952	0.771325	2.928365
H	-1.546312	0.861270	3.030109
H	-4.800222	-1.220639	0.081839
H	-4.588085	-0.580446	1.705126
H	-2.810130	-2.286902	2.182339
H	-3.113242	-4.399657	1.030760
H	-4.216496	-3.596027	-0.210278

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	1.434493
O1	C10	1.334381
O2	C10	1.205907
O3	C18	1.212433
C4	C8	1.512031
C4	C6	1.500854
C4	C7	1.510217
C4	C5	1.500208
C5	C9	1.485006
C5	H23	1.086021
C5	C6	1.532249
C6	C10	1.479136
C6	H24	1.085605
C7	H25	1.091547
C7	H26	1.092100
C7	H27	1.086232
C8	H30	1.091888
C8	H28	1.092118
C8	H29	1.091286
C9	C11	1.337298
C9	H31	1.085880
C11	C13	1.497555
C11	C14	1.498328
C12	H32	1.093090
C12	C15	1.523498
C12	C16	1.508381
C13	H33	1.088452
C13	H34	1.093606
C13	H35	1.093416
C14	H38	1.093497
C14	H36	1.090192
C14	H37	1.093790
C15	H40	1.092284
C15	H39	1.090866
C15	C18	1.509719
C16	C17	1.341351
C16	C19	1.482317
C17	C18	1.470221
C17	C20	1.494470
C19	H43	1.092631
C19	H41	1.092138
C19	H42	1.088517
C20	C21	1.502109
C20	H45	1.092584
C20	H44	1.092153
C21	C22	1.326828
C21	H46	1.086576
C22	H47	1.082891
C22	H48	1.083986

Solvation input


CPCM Dielectric	-0.02967162Eh
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	-965.42363493	Eh
Nuclear Repulsion	1899.53656313	Eh
Electronic Energy	-2864.96019806	Eh
One Electron Energy	-5085.80598021	Eh
Two Electron Energy	2220.84578216	Eh
Potential Energy	-1926.41727640	Eh
Kinetic Energy	960.99364147	Eh
Virial Ratio	2.00460981
Dispersion correction	-0.026960237	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.39839	-10.09802	0.30037
y	-6.68164	7.02701	0.34537
z	3.64210	-1.46056	2.18154
μ [Debye]			5.66577

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42363493	Eh
Final Single Point Energy	-965.45059516
CPCM Dielectric	-0.02967162	Eh
Nuclear Repulsion	1899.53656313	Eh
Dispersion correction	-0.026960237	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License