Bioresmethrin_CONF180_octanol

Title:	Bioresmethrin_CONF180_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454482
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_CONF180_octanol
O	-1.571386	0.378730	-1.097885
O	-1.712374	1.281059	0.942655
O	2.493982	-0.089462	-0.119763
C	-2.944058	-1.546234	1.595044
C	-4.031078	-0.516530	1.517959
C	-3.033031	-0.636524	0.380529
C	-1.852858	-1.356618	2.619913
C	-3.263709	-3.000513	1.345888
C	-5.444419	-0.865593	1.279670
C	-2.056159	0.442080	0.145313
C	-6.512571	-0.329973	1.880133
C	-7.894917	-0.803942	1.542979
C	-6.465171	0.745493	2.921986
C	-0.595034	1.342784	-1.484137
C	0.758790	1.004367	-0.963188
C	1.894200	1.875971	-0.932330
C	1.187132	-0.175910	-0.461169
C	2.917628	1.158210	-0.411135
C	4.346388	1.474991	-0.150297
C	5.267995	0.699683	-1.061439
C	5.720854	-0.566458	-0.703129
C	5.645603	1.222598	-2.294979
C	6.532512	-1.296317	-1.560906
C	6.458815	0.496342	-3.153573
C	6.903231	-0.767415	-2.789516
H	-3.860673	0.343160	2.157020
H	-3.389288	-1.122349	-0.521295
H	-2.117167	-1.891220	3.534713
H	-0.903780	-1.766094	2.266765
H	-1.690570	-0.315743	2.890277
H	-2.358415	-3.545133	1.070312
H	-3.665870	-3.466021	2.248189
H	-3.987281	-3.148768	0.545445
H	-5.624656	-1.640744	0.540470
H	-7.888250	-1.606464	0.805206
H	-8.505990	0.011758	1.146820
H	-8.413067	-1.170590	2.433319
H	-5.473661	1.162427	3.083360
H	-6.822148	0.364303	3.881736
H	-7.129854	1.569222	2.652182
H	-0.891518	2.347480	-1.174268
H	-0.601520	1.327527	-2.575000
H	1.935734	2.904412	-1.255942
H	0.704955	-1.124073	-0.281412
H	4.591175	1.264540	0.894683
H	4.483841	2.547001	-0.297248
H	5.441595	-0.985406	0.256324
H	5.301222	2.208020	-2.586417
H	6.877205	-2.279790	-1.268209
H	6.746336	0.919037	-4.107877
H	7.537454	-1.335073	-3.458362

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	1.425431
O1	C10	1.335874
O2	C10	1.207406
O3	C17	1.353473
O3	C18	1.349466
C4	C8	1.509696
C4	C7	1.508982
C4	C6	1.520044
C4	C5	1.499281
C5	H26	1.084668
C5	C6	1.517973
C5	C9	1.475181
C6	C10	1.474107
C6	H27	1.084542
C7	H28	1.092025
C7	H30	1.087591
C7	H29	1.092306
C8	H32	1.092052
C8	H33	1.089149
C8	H31	1.091838
C9	H34	1.086168
C9	C11	1.337308
C11	C12	1.499733
C11	C13	1.498109
C12	H36	1.093489
C12	H37	1.093442
C12	H35	1.090135
C13	H38	1.087643
C13	H40	1.092304
C13	H39	1.092638
C14	C15	1.489548
C14	H41	1.092399
C14	H42	1.090989
C15	C16	1.431713
C15	C17	1.352240
C16	C18	1.354337
C16	H43	1.078954
C17	H44	1.078805
C18	C19	1.486520
C19	H46	1.090731
C19	H45	1.093706
C19	C20	1.510179
C20	C21	1.391611
C20	C22	1.391995
C21	H47	1.083537
C21	C23	1.388259
C22	H48	1.083785
C22	C24	1.387784
C23	H49	1.082453
C23	C25	1.388039
C24	H50	1.082606
C24	C25	1.388209
C25	H51	1.082511

Solvation input


CPCM Dielectric	-0.02742926Eh
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	-1079.75439075	Eh
Nuclear Repulsion	2031.17800203	Eh
Electronic Energy	-3110.93239278	Eh
One Electron Energy	-5501.61416316	Eh
Two Electron Energy	2390.68177038	Eh
Potential Energy	-2154.61710197	Eh
Kinetic Energy	1074.86271123	Eh
Virial Ratio	2.00455098
Dispersion correction	-0.021948250	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.87535	27.51290	-0.36245
y	-7.87114	7.56718	-0.30396
z	12.09919	-12.59703	-0.49784
μ [Debye]			1.74555

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75439075	Eh
Final Single Point Energy	-1079.776339
CPCM Dielectric	-0.02742926	Eh
Nuclear Repulsion	2031.17800203	Eh
Dispersion correction	-0.021948250	Eh

Report data

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