Allethrin_RR_CONF215_octanol

Title:	Allethrin_RR_CONF215_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453525
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_CONF215_octanol
O	0.114701	-0.795169	0.145756
O	1.009267	-2.799481	0.545157
O	-4.280590	-1.230554	1.572898
C	2.613427	0.014608	1.922531
C	2.587237	0.599607	0.548208
C	2.398054	-0.893199	0.722217
C	3.932335	-0.159582	2.634575
C	1.466149	0.314819	2.856668
C	3.795894	1.135329	-0.128883
C	1.124666	-1.598144	0.472455
C	3.899089	1.324851	-1.447102
C	-1.156329	-1.388597	-0.133006
C	5.124166	1.931515	-2.058502
C	2.811593	0.966522	-2.413277
C	-1.958202	-1.755965	1.107260
C	-1.977023	-0.352307	-0.850780
C	-3.178610	-0.173845	-0.267837
C	-3.287245	-1.068332	0.898613
C	-1.445614	0.277617	-2.082819
C	-4.292748	0.677755	-0.660694
C	-4.188932	1.877366	-1.237708
C	-5.348392	2.723259	-1.633565
H	1.671877	1.135776	0.315372
H	3.250920	-1.520038	0.484219
H	3.860415	-0.950623	3.383721
H	4.744122	-0.425594	1.957409
H	4.217697	0.758338	3.153114
H	1.713268	1.176087	3.480768
H	0.540984	0.554539	2.334533
H	1.269410	-0.526459	3.524794
H	4.631115	1.426732	0.501556
H	-1.013632	-2.252767	-0.788880
H	4.875131	2.834165	-2.623236
H	5.869304	2.200348	-1.309563
H	5.591513	1.243937	-2.768542
H	3.216248	0.420964	-3.269136
H	2.027897	0.353494	-1.970193
H	2.339263	1.866346	-2.818026
H	-1.495505	-1.368087	2.018755
H	-2.087168	-2.830426	1.238521
H	-2.246644	0.600575	-2.748030
H	-0.798972	-0.412434	-2.626863
H	-0.846075	1.160793	-1.848546
H	-5.283096	0.294228	-0.429394
H	-3.206545	2.300662	-1.423718
H	-5.331865	2.927688	-2.706935
H	-6.301602	2.252613	-1.392952
H	-5.311279	3.695493	-1.136531

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	1.330989
O1	C12	1.430169
O2	C10	1.209055
O3	C18	1.211491
C4	C8	1.509631
C4	C7	1.508929
C4	C5	1.493879
C4	C6	1.520280
C5	C6	1.514774
C5	C9	1.485363
C5	H23	1.086082
C6	C10	1.476769
C6	H24	1.084874
C7	H27	1.092196
C7	H25	1.091851
C7	H26	1.090098
C8	H30	1.092175
C8	H28	1.091948
C8	H29	1.089046
C9	C11	1.335765
C9	H31	1.086261
C11	C14	1.498179
C11	C13	1.497553
C12	H32	1.094223
C12	C16	1.504206
C12	C15	1.521913
C13	H33	1.093490
C13	H35	1.093313
C13	H34	1.090143
C14	H38	1.093892
C14	H36	1.092645
C14	H37	1.089177
C15	H40	1.090105
C15	H39	1.093326
C15	C18	1.510870
C16	C19	1.482268
C16	C17	1.347398
C17	C18	1.473945
C17	C20	1.456318
C19	H43	1.092854
C19	H41	1.090164
C19	H42	1.091009
C20	C21	1.335211
C20	H44	1.086914
C21	H45	1.085755
C21	C22	1.488820
C22	H47	1.089959
C22	H46	1.092789
C22	H48	1.092547

Solvation input


CPCM Dielectric	-0.02971861Eh
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	-965.43354820	Eh
Nuclear Repulsion	1816.10736812	Eh
Electronic Energy	-2781.54091632	Eh
One Electron Energy	-4918.02395130	Eh
Two Electron Energy	2136.48303498	Eh
Potential Energy	-1926.43491564	Eh
Kinetic Energy	961.00136744	Eh
Virial Ratio	2.00461204
Dispersion correction	-0.023455756	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.81983	-13.37808	1.44175
y	16.33721	-14.41239	1.92481
z	-7.59096	5.98300	-1.60796
μ [Debye]			7.35327

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4335482	Eh
Final Single Point Energy	-965.45700396
CPCM Dielectric	-0.02971861	Eh
Nuclear Repulsion	1816.10736812	Eh
Dispersion correction	-0.023455756	Eh

Report data

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