Bioresmethrin_CONF258_octanol

Title:	Bioresmethrin_CONF258_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454514
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_CONF258_octanol
O	-1.644615	2.166700	0.287470
O	-0.756900	0.746615	1.768779
O	2.838885	2.472881	0.110371
C	-2.186701	-1.322091	-0.190265
C	-2.905103	-1.215505	1.123024
C	-2.562231	0.044382	0.358253
C	-0.750928	-1.784627	-0.189554
C	-2.949978	-1.771612	-1.412987
C	-4.321763	-1.597420	1.291752
C	-1.555666	0.982491	0.893843
C	-4.774665	-2.452583	2.212756
C	-6.234981	-2.763839	2.331650
C	-3.867491	-3.147485	3.193935
C	-0.707961	3.188159	0.654884
C	0.659145	2.877035	0.162918
C	1.038431	2.532968	-1.174713
C	1.795752	2.818244	0.892561
C	2.370291	2.290627	-1.146404
C	3.326619	1.785975	-2.162295
C	3.758460	0.363478	-1.878578
C	5.100721	0.003006	-1.908629
C	2.809912	-0.615289	-1.589900
C	5.488287	-1.308626	-1.660522
C	3.192639	-1.923184	-1.336763
C	4.536272	-2.275290	-1.372129
H	-2.270697	-1.397130	1.985025
H	-3.381629	0.525298	-0.165315
H	-0.217393	-1.390224	-1.056830
H	-0.201961	-1.494933	0.704102
H	-0.716582	-2.874349	-0.253521
H	-2.432953	-1.459827	-2.322909
H	-3.029822	-2.860801	-1.435894
H	-3.960160	-1.365960	-1.455869
H	-5.036984	-1.136153	0.617023
H	-6.834793	-2.215360	1.604996
H	-6.608349	-2.517707	3.329781
H	-6.423868	-3.831254	2.188674
H	-4.409257	-3.896090	3.772135
H	-3.430963	-2.447355	3.910399
H	-3.038329	-3.657766	2.701249
H	-0.710150	3.348089	1.735071
H	-1.101505	4.089274	0.184459
H	0.396756	2.456792	-2.038971
H	2.003176	2.992240	1.937145
H	4.205606	2.433145	-2.222150
H	2.837023	1.838434	-3.137687
H	5.852545	0.753104	-2.124883
H	1.759491	-0.350415	-1.556534
H	6.538008	-1.572420	-1.687793
H	2.440030	-2.668310	-1.109404
H	4.837774	-3.295878	-1.173726

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	1.333398
O1	C14	1.433769
O2	C10	1.207964
O3	C17	1.348786
O3	C18	1.353617
C4	C6	1.519587
C4	C5	1.500730
C4	C8	1.509871
C4	C7	1.508438
C5	C9	1.476907
C5	C6	1.513192
C5	H26	1.085589
C6	C10	1.476509
C6	H27	1.084812
C7	H30	1.092138
C7	H28	1.091962
C7	H29	1.088076
C8	H32	1.092352
C8	H33	1.089431
C8	H31	1.092009
C9	H34	1.086079
C9	C11	1.335916
C11	C12	1.497845
C11	C13	1.506176
C12	H36	1.093732
C12	H37	1.093387
C12	H35	1.090243
C13	H39	1.092730
C13	H40	1.091163
C13	H38	1.090062
C14	C15	1.485869
C14	H41	1.091964
C14	H42	1.090039
C15	C17	1.351929
C15	C16	1.432305
C16	H43	1.079116
C16	C18	1.354024
C17	H44	1.079099
C18	C19	1.483668
C19	H46	1.092632
C19	H45	1.093174
C19	C20	1.513433
C20	C21	1.390147
C20	C22	1.393220
C21	H47	1.083814
C21	C23	1.390015
C22	H48	1.083815
C22	C24	1.386055
C23	C25	1.387062
C23	H49	1.082703
C24	C25	1.389453
C24	H50	1.083201
C25	H51	1.082528

Solvation input


CPCM Dielectric	-0.02700560Eh
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	-1079.75242845	Eh
Nuclear Repulsion	2122.71942320	Eh
Electronic Energy	-3202.47185165	Eh
One Electron Energy	-5684.81796014	Eh
Two Electron Energy	2482.34610849	Eh
Potential Energy	-2154.61641227	Eh
Kinetic Energy	1074.86398382	Eh
Virial Ratio	2.00454797
Dispersion correction	-0.024123145	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.43851	20.75393	-0.68458
y	-20.58853	20.62466	0.03613
z	2.58477	-3.48225	-0.89748
μ [Debye]			2.87057

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75242845	Eh
Final Single Point Energy	-1079.7765516
CPCM Dielectric	-0.0270056	Eh
Nuclear Repulsion	2122.7194232	Eh
Dispersion correction	-0.024123145	Eh

Report data

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