Bioresmethrin_CONF134_octanol

Title:	Bioresmethrin_CONF134_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454462
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_CONF134_octanol
O	-1.384952	1.603338	1.084906
O	-2.277821	2.037162	-0.916696
O	1.933507	2.904229	-1.408812
C	-1.548953	-1.316147	-0.085336
C	-2.424464	-1.103407	1.118636
C	-2.509789	-0.139326	-0.042721
C	-0.061032	-1.100233	0.063781
C	-1.884949	-2.407651	-1.072508
C	-3.596267	-1.957329	1.408150
C	-2.053778	1.265055	-0.012737
C	-3.853550	-2.598644	2.552671
C	-5.102697	-3.412596	2.712250
C	-2.966891	-2.575607	3.760394
C	-0.728575	2.884772	1.098907
C	0.520440	2.821594	0.296832
C	1.742951	2.176375	0.670444
C	0.701437	3.240602	-0.977786
C	2.561724	2.247928	-0.404374
C	3.891869	1.648368	-0.694417
C	3.728740	0.236164	-1.208386
C	3.297318	-0.000568	-2.511862
C	3.942998	-0.850388	-0.366183
C	3.080655	-1.296072	-2.959533
C	3.732013	-2.148381	-0.813475
C	3.296106	-2.374804	-2.111316
H	-1.892417	-0.730608	1.986731
H	-3.372519	-0.257926	-0.690304
H	0.194317	-0.412866	0.867327
H	0.425685	-2.051745	0.288188
H	0.377661	-0.718666	-0.861213
H	-1.505676	-3.370669	-0.723860
H	-2.955994	-2.515171	-1.240323
H	-1.420818	-2.202374	-2.039372
H	-4.318654	-2.057923	0.602667
H	-4.866016	-4.460478	2.916431
H	-5.735609	-3.378020	1.825343
H	-5.695380	-3.060705	3.561248
H	-3.476219	-2.107710	4.607334
H	-2.027075	-2.048854	3.605954
H	-2.724226	-3.594059	4.074436
H	-0.514894	3.071463	2.150057
H	-1.400173	3.668312	0.747175
H	1.968625	1.703256	1.613907
H	0.072777	3.777341	-1.671010
H	4.483350	1.643431	0.222014
H	4.431533	2.262042	-1.419575
H	3.128624	0.832678	-3.184164
H	4.279728	-0.681144	0.650121
H	2.743950	-1.464053	-3.974820
H	3.907442	-2.982285	-0.145547
H	3.127201	-3.385171	-2.461253

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	1.439826
O1	C10	1.329129
O2	C10	1.209746
O3	C17	1.347934
O3	C18	1.354357
C4	C6	1.519845
C4	C5	1.503771
C4	C8	1.509564
C4	C7	1.510882
C5	C9	1.478554
C5	H26	1.084270
C5	C6	1.511781
C6	C10	1.476865
C6	H27	1.085234
C7	H29	1.092075
C7	H28	1.087825
C7	H30	1.092547
C8	H33	1.091963
C8	H31	1.092157
C8	H32	1.089431
C9	H34	1.086630
C9	C11	1.336940
C11	C12	1.499450
C11	C13	1.498429
C12	H37	1.093571
C12	H35	1.093510
C12	H36	1.090127
C13	H38	1.093458
C13	H40	1.093048
C13	H39	1.088382
C14	H41	1.088774
C14	H42	1.090273
C14	C15	1.485717
C15	C16	1.431931
C15	C17	1.353875
C16	H43	1.079302
C16	C18	1.353049
C17	H44	1.078824
C18	C19	1.487576
C19	H45	1.090743
C19	H46	1.092560
C19	C20	1.511653
C20	C21	1.393276
C20	C22	1.391333
C21	H47	1.083857
C21	C23	1.387690
C22	H48	1.083930
C22	C24	1.389018
C23	H49	1.082772
C23	C25	1.389084
C24	C25	1.387686
C24	H50	1.082728
C25	H51	1.082509

Solvation input


CPCM Dielectric	-0.02614686Eh
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	-1079.75135042	Eh
Nuclear Repulsion	2173.61151380	Eh
Electronic Energy	-3253.36286422	Eh
One Electron Energy	-5786.42390907	Eh
Two Electron Energy	2533.06104485	Eh
Potential Energy	-2154.60837796	Eh
Kinetic Energy	1074.85702754	Eh
Virial Ratio	2.00455346
Dispersion correction	-0.026165758	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.33994	13.05778	0.71784
y	-22.82194	21.93040	-0.89154
z	10.83475	-9.62046	1.21428
μ [Debye]			4.24155

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75135042	Eh
Final Single Point Energy	-1079.77751618
CPCM Dielectric	-0.02614686	Eh
Nuclear Repulsion	2173.6115138	Eh
Dispersion correction	-0.026165758	Eh

Report data

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