Allethrin_RR_CONF19_octanol

Title:	Allethrin_RR_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453521
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_RR_CONF19_octanol
O	-0.094114	-0.324833	0.071760
O	0.974417	0.450448	-1.740329
O	-4.216526	-2.469371	0.132530
C	2.789686	1.783897	0.458086
C	3.477702	0.607077	-0.141505
C	2.061284	0.447599	0.390167
C	3.166881	2.233243	1.849115
C	2.384358	2.928964	-0.437743
C	4.610588	-0.089937	0.514631
C	0.958831	0.208218	-0.556224
C	5.079810	-1.286320	0.149582
C	-1.274037	-0.645174	-0.669989
C	6.269128	-1.896444	0.824997
C	4.479749	-2.105292	-0.951842
C	-1.879788	-1.945861	-0.174674
C	-2.346652	0.389057	-0.446377
C	-3.529880	-0.172858	-0.111441
C	-3.350299	-1.636775	-0.024885
C	-2.036523	1.823722	-0.654404
C	-4.782119	0.538764	0.094352
C	-5.936591	0.029719	0.536253
C	-7.173647	0.836806	0.723275
H	3.521315	0.624494	-1.227024
H	1.957157	-0.059466	1.342667
H	3.383043	1.402195	2.520256
H	4.048396	2.877281	1.820216
H	2.354443	2.809897	2.295447
H	3.176047	3.681046	-0.446205
H	2.212623	2.630871	-1.469532
H	1.478094	3.415247	-0.070649
H	5.108490	0.429311	1.328215
H	-1.037466	-0.701756	-1.735491
H	6.679777	-1.249963	1.600705
H	6.012868	-2.854778	1.284509
H	7.065361	-2.104114	0.104943
H	4.318279	-3.133954	-0.622855
H	3.526078	-1.719239	-1.307318
H	5.155901	-2.160911	-1.808468
H	-1.480938	-2.215881	0.806974
H	-1.714544	-2.791360	-0.842275
H	-2.903862	2.468014	-0.532528
H	-1.629558	1.986798	-1.654646
H	-1.275217	2.161860	0.052766
H	-4.759481	1.600002	-0.135552
H	-6.013465	-1.021163	0.784956
H	-7.514015	0.793310	1.760724
H	-7.029741	1.883952	0.457060
H	-7.992836	0.441387	0.117685

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	1.430045
O1	C10	1.336862
O2	C10	1.208728
O3	C18	1.211753
C4	C6	1.523442
C4	C7	1.509685
C4	C8	1.509297
C4	C5	1.489222
C5	C6	1.521298
C5	H23	1.086534
C5	C9	1.483163
C6	H24	1.084073
C6	C10	1.472536
C7	H26	1.092103
C7	H25	1.089861
C7	H27	1.091695
C8	H30	1.092036
C8	H28	1.092003
C8	H29	1.087631
C9	H31	1.086022
C9	C11	1.335950
C11	C13	1.497636
C11	C14	1.497973
C12	C16	1.506698
C12	H32	1.092914
C12	C15	1.517912
C13	H34	1.093263
C13	H33	1.090089
C13	H35	1.093431
C14	H38	1.092741
C14	H37	1.088526
C14	H36	1.091994
C15	C18	1.510091
C15	H40	1.089892
C15	H39	1.093446
C16	C19	1.482471
C16	C17	1.352020
C17	C18	1.477428
C17	C20	1.454943
C19	H43	1.092709
C19	H42	1.092107
C19	H41	1.087310
C20	H44	1.086091
C20	C21	1.336865
C21	H45	1.082643
C21	C22	1.488850
C22	H47	1.089997
C22	H46	1.092723
C22	H48	1.092779

Solvation input


CPCM Dielectric	-0.02626482Eh
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	-965.43590687	Eh
Nuclear Repulsion	1770.37823915	Eh
Electronic Energy	-2735.81414601	Eh
One Electron Energy	-4827.10564378	Eh
Two Electron Energy	2091.29149777	Eh
Potential Energy	-1926.42731305	Eh
Kinetic Energy	960.99140618	Eh
Virial Ratio	2.00462491
Dispersion correction	-0.021658717	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.64436	-14.39002	1.25434
y	8.88321	-7.61112	1.27209
z	4.42274	-3.80336	0.61938
μ [Debye]			4.80609

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.43590687	Eh
Final Single Point Energy	-965.45756558
CPCM Dielectric	-0.02626482	Eh
Nuclear Repulsion	1770.37823915	Eh
Dispersion correction	-0.021658717	Eh

Report data

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