Allethrin_RS_CONF103_octanol

Title:	Allethrin_RS_CONF103_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453691
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_CONF103_octanol
O	-0.235971	0.432370	0.511260
O	0.886723	-1.163396	-0.585841
O	-4.749196	0.620820	1.500995
C	3.200481	0.937863	-0.587738
C	3.436540	0.141806	0.657042
C	2.044905	0.714108	0.371781
C	3.234205	0.282174	-1.946003
C	3.739376	2.348966	-0.606034
C	3.726684	-1.304160	0.658874
C	0.882434	-0.125841	0.033338
C	4.644785	-1.915853	1.416753
C	-1.496520	-0.206078	0.292828
C	5.548777	-1.240470	2.403429
C	4.832887	-3.401346	1.328817
C	-2.403349	-0.002033	1.497555
C	-2.230946	0.432581	-0.862212
C	-3.478085	0.790389	-0.516062
C	-3.702380	0.488913	0.903826
C	-1.587498	0.549500	-2.193295
C	-4.570150	1.346379	-1.372905
C	-5.482567	0.248372	-1.838097
C	-6.747578	0.105411	-1.464252
H	3.927128	0.698882	1.447172
H	1.785669	1.574846	0.976942
H	4.249492	0.334322	-2.344390
H	2.940684	-0.763433	-1.947205
H	2.582750	0.810807	-2.645030
H	4.780319	2.357300	-0.936053
H	3.169117	2.978563	-1.292415
H	3.701404	2.814001	0.380138
H	3.150548	-1.926756	-0.014214
H	-1.345070	-1.268525	0.088376
H	5.537991	-0.153413	2.347163
H	6.582110	-1.564210	2.254359
H	5.285884	-1.521442	3.427534
H	4.132518	-3.867051	0.635471
H	4.699796	-3.872028	2.307020
H	5.846327	-3.651616	1.003212
H	-2.007692	0.766626	2.166282
H	-2.551566	-0.906152	2.088407
H	-2.245701	1.002497	-2.932021
H	-0.679036	1.154225	-2.140053
H	-1.289342	-0.434012	-2.562934
H	-4.143380	1.859734	-2.237711
H	-5.138512	2.090655	-0.810694
H	-5.038810	-0.477241	-2.514196
H	-7.350638	-0.718354	-1.825467
H	-7.227284	0.798641	-0.782952

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	1.338222
O1	C12	1.429794
O2	C10	1.208272
O3	C18	1.212367
C4	C8	1.510614
C4	C5	1.496298
C4	C6	1.518585
C4	C7	1.508625
C5	H23	1.084120
C5	C6	1.531519
C5	C9	1.474790
C6	H24	1.083648
C6	C10	1.473566
C7	H25	1.091897
C7	H27	1.092010
C7	H26	1.086025
C8	H30	1.090979
C8	H28	1.092037
C8	H29	1.092111
C9	H31	1.082869
C9	C11	1.338454
C11	C14	1.499935
C11	C13	1.498957
C12	C16	1.510425
C12	H32	1.092489
C12	C15	1.521624
C13	H33	1.088566
C13	H35	1.094006
C13	H34	1.093072
C14	H37	1.093680
C14	H38	1.093487
C14	H36	1.090012
C15	H40	1.090186
C15	C18	1.510306
C15	H39	1.092967
C16	C19	1.483063
C16	C17	1.342834
C17	C18	1.468767
C17	C20	1.495296
C19	H41	1.088188
C19	H42	1.092625
C19	H43	1.092166
C20	H45	1.092274
C20	H44	1.092500
C20	C21	1.501508
C21	H46	1.086529
C21	C22	1.326820
C22	H47	1.082934
C22	H48	1.083907

Solvation input


CPCM Dielectric	-0.02954995Eh
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	-965.42665589	Eh
Nuclear Repulsion	1778.45725934	Eh
Electronic Energy	-2743.88391523	Eh
One Electron Energy	-4843.30327182	Eh
Two Electron Energy	2099.41935659	Eh
Potential Energy	-1926.40478818	Eh
Kinetic Energy	960.97813229	Eh
Virial Ratio	2.00462916
Dispersion correction	-0.022158019	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.76020	-19.67928	2.08091
y	-1.65754	2.32777	0.67022
z	-5.07748	4.34242	-0.73506
μ [Debye]			5.86252

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42665589	Eh
Final Single Point Energy	-965.44881391
CPCM Dielectric	-0.02954995	Eh
Nuclear Repulsion	1778.45725934	Eh
Dispersion correction	-0.022158019	Eh

Report data

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