Bioresmethrin_CONF484_octanol

Title:	Bioresmethrin_CONF484_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454573
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Bioresmethrin_CONF484_octanol
O	-1.687429	1.884264	-0.025884
O	-1.660364	-0.109688	-1.040128
O	2.341521	0.962784	0.793013
C	-4.489676	-0.371723	0.312973
C	-3.480663	-1.114576	1.134398
C	-3.206226	0.321705	0.740579
C	-4.704076	-0.793533	-1.119328
C	-5.750770	0.123588	0.978280
C	-3.702489	-1.434035	2.562832
C	-2.120754	0.633296	-0.207197
C	-3.832910	-2.659611	3.080057
C	-4.047736	-2.856295	4.550502
C	-3.792129	-3.923919	2.276843
C	-0.628012	2.366368	-0.847126
C	0.708170	1.931832	-0.352780
C	1.968897	2.363253	-0.874928
C	1.000094	1.084789	0.660766
C	2.924460	1.741698	-0.143289
C	4.410344	1.732037	-0.229131
C	4.925025	0.711272	-1.218079
C	4.755332	-0.653432	-0.989780
C	5.561396	1.119273	-2.385848
C	5.208786	-1.585708	-1.911476
C	6.020240	0.187260	-3.308757
C	5.843248	-1.168552	-3.075471
H	-2.907026	-1.844676	0.571786
H	-3.334820	1.059526	1.525446
H	-3.828733	-1.258042	-1.567329
H	-5.515923	-1.522659	-1.163456
H	-4.993537	0.054869	-1.742958
H	-6.195103	0.936667	0.400440
H	-6.489360	-0.678601	1.041448
H	-5.579123	0.494255	1.988271
H	-3.766516	-0.587245	3.241276
H	-4.995765	-3.366520	4.744894
H	-4.056211	-1.912197	5.096744
H	-3.264775	-3.487177	4.981449
H	-2.983037	-4.576519	2.616912
H	-3.662165	-3.761528	1.207806
H	-4.718757	-4.489284	2.412141
H	-0.709222	3.453356	-0.808312
H	-0.774845	2.070115	-1.888744
H	2.136299	3.045710	-1.694104
H	0.398571	0.522981	1.358424
H	4.831243	1.541237	0.761750
H	4.748048	2.726284	-0.525149
H	4.265833	-0.993685	-0.084448
H	5.701450	2.177005	-2.577325
H	5.068779	-2.642264	-1.719894
H	6.515598	0.524027	-4.210937
H	6.198542	-1.896606	-3.793656

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	C14	1.424509
O1	C10	1.336251
O2	C10	1.207377
O3	C17	1.353440
O3	C18	1.350254
C4	C8	1.509412
C4	C6	1.520175
C4	C7	1.508435
C4	C5	1.498225
C5	C6	1.514369
C5	C9	1.480434
C5	H26	1.085651
C6	C10	1.474319
C6	H27	1.084865
C7	H28	1.087520
C7	H30	1.092011
C7	H29	1.092093
C8	H33	1.089467
C8	H32	1.092251
C8	H31	1.091984
C9	C11	1.336626
C9	H34	1.086940
C11	C12	1.499014
C11	C13	1.498429
C12	H37	1.093963
C12	H36	1.090767
C12	H35	1.094019
C13	H38	1.093693
C13	H40	1.093884
C13	H39	1.089083
C14	H41	1.090708
C14	H42	1.092838
C14	C15	1.489490
C15	C17	1.352766
C15	C16	1.431152
C16	H43	1.079268
C16	C18	1.354521
C17	H44	1.078974
C18	C19	1.488393
C19	H46	1.090962
C19	H45	1.093346
C19	C20	1.511581
C20	C21	1.394035
C20	C22	1.391085
C21	H47	1.083978
C21	C23	1.387185
C22	H48	1.084009
C22	C24	1.389585
C23	C25	1.389765
C23	H49	1.082874
C24	H50	1.082922
C24	C25	1.387074
C25	H51	1.082629

Solvation input


CPCM Dielectric	-0.02705446Eh
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	-1079.75274257	Eh
Nuclear Repulsion	2039.15536532	Eh
Electronic Energy	-3118.90810789	Eh
One Electron Energy	-5517.61519988	Eh
Two Electron Energy	2398.70709199	Eh
Potential Energy	-2154.59012869	Eh
Kinetic Energy	1074.83738612	Eh
Virial Ratio	2.00457312
Dispersion correction	-0.021901660	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.10263	25.61151	-0.49112
y	-13.64590	14.28491	0.63901
z	9.43192	-8.99992	0.43200
μ [Debye]			2.32426

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75274257	Eh
Final Single Point Energy	-1079.77464423
CPCM Dielectric	-0.02705446	Eh
Nuclear Repulsion	2039.15536532	Eh
Dispersion correction	-0.021901660	Eh

Report data

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