Bioresmethrin_CONF15_octanol

Title:	Bioresmethrin_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454469
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_CONF15_octanol
O	-1.914967	2.223429	0.831540
O	-2.092431	1.669279	-1.326991
O	2.363358	2.031326	0.904370
C	-3.969344	-0.628796	-0.273356
C	-2.571398	-1.124692	-0.400173
C	-2.841607	0.157810	0.371907
C	-4.680482	-0.097833	-1.493391
C	-4.896769	-1.313255	0.702450
C	-2.048578	-2.314367	0.318112
C	-2.272510	1.406854	-0.159700
C	-0.846313	-2.360636	0.899209
C	-0.357369	-3.590869	1.598431
C	0.087155	-1.182782	0.922105
C	-1.033378	3.317936	0.525549
C	0.359203	2.816090	0.366950
C	1.016125	2.353570	-0.820684
C	1.232787	2.590558	1.376814
C	2.227566	1.887883	-0.435362
C	3.342111	1.228395	-1.165598
C	3.399932	-0.252992	-0.873651
C	4.056134	-0.731343	0.257476
C	2.757868	-1.161634	-1.709960
C	4.070565	-2.089453	0.545364
C	2.774394	-2.520713	-1.427477
C	3.430404	-2.989089	-0.296979
H	-2.125044	-0.946725	-1.376846
H	-2.790123	0.072373	1.451257
H	-5.393628	0.683124	-1.221484
H	-4.004241	0.310771	-2.240754
H	-5.244428	-0.903247	-1.968725
H	-5.379143	-2.175339	0.236578
H	-4.378811	-1.665359	1.595022
H	-5.685495	-0.631522	1.026838
H	-2.681271	-3.197721	0.342967
H	-0.091510	-3.372197	2.636324
H	0.550667	-3.973002	1.123859
H	-1.099433	-4.389567	1.600583
H	1.124769	-1.505732	1.019268
H	-0.120606	-0.537323	1.780742
H	0.011898	-0.567184	0.026441
H	-1.111259	3.981860	1.385009
H	-1.375647	3.864279	-0.353522
H	0.632142	2.367206	-1.828094
H	1.186108	2.774485	2.439506
H	4.293190	1.700176	-0.903588
H	3.189559	1.393315	-2.232812
H	4.567328	-0.039544	0.916907
H	2.240051	-0.802981	-2.592176
H	4.587080	-2.445870	1.427771
H	2.274712	-3.214330	-2.091905
H	3.446019	-4.048716	-0.075593

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	1.438324
O1	C10	1.333112
O2	C10	1.209902
O3	C18	1.354215
O3	C17	1.346898
C4	C6	1.518850
C4	C7	1.508683
C4	C8	1.510231
C4	C5	1.488707
C5	H26	1.088483
C5	C9	1.484790
C5	C6	1.521161
C6	H27	1.083949
C6	C10	1.471934
C7	H29	1.087571
C7	H28	1.091973
C7	H30	1.092094
C8	H33	1.091822
C8	H32	1.090386
C8	H31	1.092204
C9	H34	1.086845
C9	C11	1.336135
C11	C12	1.497148
C11	C13	1.503072
C12	H35	1.093490
C12	H37	1.090221
C12	H36	1.093514
C13	H40	1.089421
C13	H38	1.091045
C13	H39	1.094093
C14	H41	1.088821
C14	H42	1.090140
C14	C15	1.488719
C15	C17	1.354193
C15	C16	1.433857
C16	C18	1.353856
C16	H43	1.078195
C17	H44	1.079501
C18	C19	1.486735
C19	H45	1.093516
C19	C20	1.510988
C19	H46	1.090604
C20	C21	1.392433
C20	C22	1.391865
C21	C23	1.388363
C21	H47	1.083861
C22	C24	1.388224
C22	H48	1.084007
C23	H49	1.082803
C23	C25	1.388774
C24	C25	1.388435
C24	H50	1.082706
C25	H51	1.082619

Solvation input


CPCM Dielectric	-0.02309373Eh
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	-1079.75088440	Eh
Nuclear Repulsion	2234.06135700	Eh
Electronic Energy	-3313.81224140	Eh
One Electron Energy	-5907.67666306	Eh
Two Electron Energy	2593.86442166	Eh
Potential Energy	-2154.61316791	Eh
Kinetic Energy	1074.86228351	Eh
Virial Ratio	2.00454812
Dispersion correction	-0.029006486	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.50845	12.74554	0.23709
y	-15.97685	15.72264	-0.25420
z	2.38777	-1.60530	0.78247
μ [Debye]			2.17629

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.7508844	Eh
Final Single Point Energy	-1079.77989088
CPCM Dielectric	-0.02309373	Eh
Nuclear Repulsion	2234.061357	Eh
Dispersion correction	-0.029006486	Eh

Report data

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