Bioresmethrin_CONF105_octanol

Title:	Bioresmethrin_CONF105_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454447
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_CONF105_octanol
O	-1.666588	1.943318	0.670842
O	-2.474465	1.187361	-1.271606
O	1.797845	0.371754	-1.640182
C	-4.871893	0.196500	0.518069
C	-3.913588	-0.920244	0.293163
C	-3.393862	0.414927	0.800235
C	-5.531307	0.848110	-0.671826
C	-5.753747	0.170171	1.743413
C	-3.832113	-2.112475	1.175500
C	-2.499808	1.203367	-0.062770
C	-2.691128	-2.723915	1.505230
C	-2.672780	-3.919779	2.406512
C	-1.347049	-2.252604	1.034588
C	-0.592073	2.610109	-0.007034
C	0.460089	1.640726	-0.409564
C	1.272195	0.837601	0.457161
C	0.823813	1.303715	-1.667346
C	2.064118	0.087075	-0.343777
C	3.137158	-0.904592	-0.071528
C	4.492785	-0.397160	-0.500799
C	5.298428	0.303343	0.392230
C	4.941096	-0.581471	-1.805848
C	6.528697	0.806451	-0.007734
C	6.169122	-0.075431	-2.210038
C	6.966713	0.621229	-1.312322
H	-3.680034	-1.102109	-0.753903
H	-3.134276	0.446637	1.852340
H	-4.933743	0.788197	-1.578516
H	-6.484505	0.356046	-0.876632
H	-5.742797	1.901405	-0.476169
H	-5.254776	-0.261634	2.611319
H	-6.064860	1.181389	2.012999
H	-6.658283	-0.412385	1.555586
H	-4.767732	-2.509123	1.560523
H	-2.026092	-3.747431	3.271270
H	-2.269233	-4.795057	1.890473
H	-3.666426	-4.174317	2.775647
H	-0.706855	-3.098372	0.774421
H	-0.829588	-1.705922	1.828603
H	-1.398895	-1.597486	0.166345
H	-0.211108	3.321694	0.724854
H	-0.958742	3.177227	-0.864114
H	1.267442	0.829873	1.536296
H	0.488543	1.631437	-2.639229
H	2.912477	-1.847057	-0.579438
H	3.134218	-1.114157	0.998862
H	4.961087	0.455178	1.411209
H	4.329338	-1.130057	-2.512520
H	7.145745	1.344458	0.700859
H	6.504036	-0.227450	-3.228410
H	7.925290	1.014377	-1.626081

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	1.334155
O1	C14	1.434820
O2	C10	1.209208
O3	C17	1.348343
O3	C18	1.353739
C4	C6	1.520495
C4	C8	1.509910
C4	C7	1.508401
C4	C5	1.488640
C5	H26	1.088104
C5	C9	1.485453
C5	C6	1.519842
C6	H27	1.084120
C6	C10	1.471648
C7	H28	1.087547
C7	H30	1.091989
C7	H29	1.092089
C8	H31	1.090270
C8	H32	1.091801
C8	H33	1.092170
C9	C11	1.335825
C9	H34	1.086718
C11	C13	1.500062
C11	C12	1.497577
C12	H35	1.093488
C12	H36	1.093279
C12	H37	1.090130
C13	H40	1.088905
C13	H39	1.094115
C13	H38	1.092181
C14	H42	1.091171
C14	H41	1.089563
C14	C15	1.486196
C15	C17	1.351994
C15	C16	1.433785
C16	H43	1.079173
C16	C18	1.353489
C17	H44	1.079057
C18	C19	1.486250
C19	H46	1.090716
C19	C20	1.509796
C19	H45	1.093935
C20	C22	1.392159
C20	C21	1.391857
C21	H47	1.084053
C21	C23	1.388038
C22	C24	1.388342
C22	H48	1.083780
C23	C25	1.388566
C23	H49	1.082730
C24	H50	1.082755
C24	C25	1.388301
C25	H51	1.082534

Solvation input


CPCM Dielectric	-0.02498604Eh
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	-1079.75299950	Eh
Nuclear Repulsion	2102.87660805	Eh
Electronic Energy	-3182.62960755	Eh
One Electron Energy	-5645.06488147	Eh
Two Electron Energy	2462.43527392	Eh
Potential Energy	-2154.62561954	Eh
Kinetic Energy	1074.87262003	Eh
Virial Ratio	2.00454043
Dispersion correction	-0.024120386	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.12313	19.32292	0.19979
y	-11.28445	11.06346	-0.22099
z	10.58505	-9.31033	1.27472
μ [Debye]			3.32739

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.7529995	Eh
Final Single Point Energy	-1079.77711989
CPCM Dielectric	-0.02498604	Eh
Nuclear Repulsion	2102.87660805	Eh
Dispersion correction	-0.024120386	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License