Allethrin_CONF54_octanol

Title:	Allethrin_CONF54_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453368
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_CONF54_octanol
O	0.228628	0.494287	-0.039098
O	-0.855745	-0.050050	1.845457
O	4.255090	2.608126	-0.686492
C	-2.499589	-1.822650	-0.191176
C	-3.283257	-0.628460	0.232688
C	-1.867150	-0.440897	-0.287522
C	-2.038985	-2.804190	0.858174
C	-2.801529	-2.480039	-1.516384
C	-4.436484	-0.097413	-0.533609
C	-0.811765	0.002328	0.638619
C	-4.992229	1.101334	-0.335237
C	1.361248	1.008345	0.668023
C	-6.185438	1.545814	-1.124409
C	-4.488494	2.088612	0.672618
C	1.942670	2.200202	-0.078450
C	2.471170	-0.013065	0.696765
C	3.620877	0.486829	0.216810
C	3.405529	1.863683	-0.245306
C	2.237842	-1.374293	1.235086
C	4.941660	-0.206976	0.098214
C	4.977202	-1.104681	-1.103292
C	5.195720	-2.413000	-1.060117
H	-3.356866	-0.507077	1.309881
H	-1.769502	-0.057600	-1.296948
H	-1.095155	-3.272347	0.571402
H	-1.907472	-2.355146	1.840048
H	-2.778581	-3.600481	0.963007
H	-3.053777	-1.763573	-2.297849
H	-1.937197	-3.049283	-1.863573
H	-3.636595	-3.177319	-1.420678
H	-4.867334	-0.742764	-1.293489
H	1.072790	1.274684	1.687414
H	-6.519675	0.784931	-1.829791
H	-7.025275	1.786193	-0.466833
H	-5.966480	2.456422	-1.688724
H	-3.554724	1.788728	1.144265
H	-4.325367	3.063314	0.207866
H	-5.225105	2.247289	1.463687
H	1.815356	3.144687	0.451358
H	1.486752	2.315800	-1.064650
H	1.590556	-1.947439	0.566101
H	1.734194	-1.331789	2.202159
H	3.163160	-1.934426	1.353853
H	5.730239	0.546430	0.013756
H	5.152416	-0.784798	1.000676
H	4.801887	-0.624300	-2.061679
H	5.210432	-3.012669	-1.961375
H	5.378193	-2.933232	-0.126425

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	1.430770
O1	C10	1.335568
O2	C10	1.208774
O3	C18	1.212681
C4	C6	1.522663
C4	C5	1.489928
C4	C8	1.509803
C4	C7	1.508878
C5	C6	1.520249
C5	H23	1.086507
C5	C9	1.482955
C6	H24	1.084155
C6	C10	1.472421
C7	H26	1.087664
C7	H25	1.091890
C7	H27	1.091820
C8	H29	1.091627
C8	H28	1.089789
C8	H30	1.092105
C9	C11	1.336113
C9	H31	1.086060
C11	C14	1.498078
C11	C13	1.498033
C12	C16	1.508652
C12	H32	1.092384
C12	C15	1.521774
C13	H34	1.093396
C13	H35	1.093435
C13	H33	1.090056
C14	H37	1.092085
C14	H36	1.088259
C14	H38	1.092504
C15	C18	1.510312
C15	H40	1.092618
C15	H39	1.090393
C16	C17	1.342415
C16	C19	1.482286
C17	C18	1.468214
C17	C20	1.496629
C19	H43	1.088149
C19	H42	1.091191
C19	H41	1.093168
C20	H45	1.092124
C20	C21	1.500251
C20	H44	1.093897
C21	C22	1.327145
C21	H46	1.086281
C22	H48	1.084306
C22	H47	1.082629

Solvation input


CPCM Dielectric	-0.02733559Eh
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	-965.42847709	Eh
Nuclear Repulsion	1793.14355300	Eh
Electronic Energy	-2758.57203009	Eh
One Electron Energy	-4872.36274284	Eh
Two Electron Energy	2113.79071275	Eh
Potential Energy	-1926.42558879	Eh
Kinetic Energy	960.99711170	Eh
Virial Ratio	2.00461122
Dispersion correction	-0.022812889	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.51570	17.10524	-1.41046
y	-10.91488	9.70873	-1.20616
z	-2.53134	2.48080	-0.05053
μ [Debye]			4.71897

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42847709	Eh
Final Single Point Energy	-965.45128998
CPCM Dielectric	-0.02733559	Eh
Nuclear Repulsion	1793.143553	Eh
Dispersion correction	-0.022812889	Eh

Report data

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