Bioresmethrin_CONF72_water

Title:	Bioresmethrin_CONF72_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454775
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_CONF72_water
O	-1.708415	2.139046	0.044664
O	-1.006886	1.225128	1.963550
O	2.220352	2.927384	-1.653135
C	-1.730503	-1.376805	0.317247
C	-2.718022	-1.155403	1.423377
C	-2.410138	-0.021813	0.479670
C	-0.271365	-1.551584	0.658776
C	-2.151842	-2.184990	-0.884400
C	-4.074228	-1.758763	1.401055
C	-1.640234	1.150257	0.933384
C	-4.441101	-2.842668	2.090394
C	-5.840808	-3.372417	2.023589
C	-3.511851	-3.612500	2.976406
C	-0.885648	3.306107	0.239784
C	0.492052	3.059346	-0.261768
C	1.575653	2.391349	0.398945
C	0.948010	3.361576	-1.499528
C	2.594259	2.334191	-0.489047
C	3.920973	1.666493	-0.452800
C	3.838586	0.304152	-1.100881
C	3.373228	-0.787413	-0.371654
C	4.157943	0.128342	-2.443324
C	3.228332	-2.029868	-0.971712
C	4.013232	-1.114572	-3.047301
C	3.545960	-2.196744	-2.314008
H	-2.265303	-1.059480	2.406173
H	-3.159389	0.193689	-0.274697
H	0.013874	-1.082668	1.597829
H	-0.044103	-2.615949	0.745392
H	0.364654	-1.145868	-0.130400
H	-3.185511	-2.000539	-1.176093
H	-1.517617	-1.956662	-1.743064
H	-2.051337	-3.252153	-0.673911
H	-4.814920	-1.274121	0.771116
H	-5.853938	-4.398428	1.647238
H	-6.479330	-2.768245	1.379373
H	-6.296181	-3.403676	3.016807
H	-2.484494	-3.254693	2.938214
H	-3.506097	-4.668811	2.696925
H	-3.844261	-3.572833	4.016864
H	-0.891627	3.611350	1.286407
H	-1.372335	4.088034	-0.341000
H	1.594490	1.999847	1.403015
H	0.503758	3.870452	-2.340841
H	4.224898	1.567744	0.590101
H	4.673003	2.281593	-0.951517
H	3.115384	-0.662702	0.674001
H	4.523858	0.968360	-3.021753
H	2.863902	-2.867458	-0.390724
H	4.265422	-1.236730	-4.092802
H	3.429928	-3.164542	-2.784108

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	1.441197
O1	C10	1.331231
O2	C10	1.211601
O3	C18	1.358965
O3	C17	1.353134
C4	C6	1.524562
C4	C5	1.499245
C4	C8	1.508193
C4	C7	1.508732
C5	H26	1.086298
C5	C9	1.484532
C5	C6	1.506785
C6	C10	1.473892
C6	H27	1.084845
C7	H28	1.087687
C7	H29	1.091798
C7	H30	1.091753
C8	H32	1.091640
C8	H31	1.089761
C8	H33	1.092357
C9	H34	1.086428
C9	C11	1.335902
C11	C13	1.497052
C11	C12	1.498091
C12	H36	1.089839
C12	H35	1.092937
C12	H37	1.093080
C13	H38	1.088553
C13	H39	1.092674
C13	H40	1.092988
C14	C15	1.486776
C14	H42	1.088845
C14	H41	1.090243
C15	C16	1.434208
C15	C17	1.353252
C16	C18	1.352537
C16	H43	1.077861
C17	H44	1.078945
C18	C19	1.485700
C19	H45	1.090763
C19	C20	1.510884
C19	H46	1.092069
C20	C22	1.391061
C20	C21	1.392783
C21	H47	1.084173
C21	C23	1.387357
C22	H48	1.083561
C22	C24	1.389448
C23	C25	1.389422
C23	H49	1.082549
C24	C25	1.388221
C24	H50	1.082402
C25	H51	1.082169

Solvation input


CPCM Dielectric	-0.02939310Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1079.73943994	Eh
Nuclear Repulsion	2141.17401983	Eh
Electronic Energy	-3220.91345977	Eh
One Electron Energy	-5721.90810538	Eh
Two Electron Energy	2500.99464561	Eh
Potential Energy	-2154.59434897	Eh
Kinetic Energy	1074.85490903	Eh
Virial Ratio	2.00454436
Dispersion correction	-0.025085150	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.92524	16.64936	-0.27587
y	-24.03912	23.61271	-0.42641
z	6.64306	-7.28613	-0.64307
μ [Debye]			2.08284

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73943994	Eh
Final Single Point Energy	-1079.76452509
CPCM Dielectric	-0.0293931	Eh
Nuclear Repulsion	2141.17401983	Eh
Dispersion correction	-0.025085150	Eh

Report data

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