Bioresmethrin_CONF286_water

Title:	Bioresmethrin_CONF286_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454699
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_CONF286_water
O	-1.144781	1.375907	1.439679
O	-0.978310	-0.854946	1.494592
O	2.545881	2.204939	-0.954358
C	-3.524681	-0.544067	-0.356099
C	-3.893689	-1.079277	0.994636
C	-3.050787	0.176800	0.896364
C	-2.552690	-1.333103	-1.198961
C	-4.553420	0.186538	-1.184020
C	-5.257803	-0.988846	1.550350
C	-1.636161	0.144666	1.306935
C	-5.916258	-1.956612	2.197154
C	-7.296829	-1.718883	2.732002
C	-5.376510	-3.328559	2.467769
C	0.239863	1.527868	1.800539
C	1.128417	1.504427	0.608373
C	1.452947	0.406679	-0.257654
C	1.820618	2.563628	0.128991
C	2.310245	0.887629	-1.186857
C	3.027396	0.253917	-2.322270
C	4.512681	0.162021	-2.067968
C	5.387362	1.110212	-2.588041
C	5.025273	-0.861723	-1.274974
C	6.749734	1.036174	-2.325015
C	6.385178	-0.939549	-1.012043
C	7.252585	0.011417	-1.535607
H	-3.331546	-1.961023	1.282115
H	-3.555877	1.116380	1.092708
H	-1.943252	-0.671002	-1.817360
H	-1.883244	-1.960648	-0.614708
H	-3.106066	-1.990895	-1.871750
H	-5.205992	0.824343	-0.589568
H	-4.062089	0.820334	-1.924434
H	-5.182329	-0.524223	-1.723713
H	-5.761713	-0.034505	1.426161
H	-8.016615	-2.404701	2.277677
H	-7.640528	-0.700474	2.551790
H	-7.335618	-1.903066	3.808920
H	-6.104467	-4.088529	2.170937
H	-5.204770	-3.469747	3.539406
H	-4.442871	-3.547588	1.950852
H	0.524235	0.769517	2.530556
H	0.298585	2.498974	2.289435
H	1.102049	-0.610356	-0.196451
H	1.895920	3.591249	0.449433
H	2.840930	0.812210	-3.243401
H	2.607348	-0.742870	-2.463766
H	5.002482	1.910031	-3.209493
H	4.353681	-1.606192	-0.862969
H	7.418360	1.779966	-2.739025
H	6.769091	-1.744903	-0.399086
H	8.313651	-0.048979	-1.331452

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	1.438941
O1	C10	1.332302
O2	C10	1.211283
O3	C17	1.352150
O3	C18	1.358266
C4	C5	1.499034
C4	C6	1.520818
C4	C8	1.509152
C4	C7	1.509225
C5	C6	1.515873
C5	C9	1.475738
C5	H26	1.084493
C6	H27	1.084655
C6	C10	1.473353
C7	H30	1.091586
C7	H29	1.087806
C7	H28	1.091884
C8	H32	1.091474
C8	H31	1.089045
C8	H33	1.091777
C9	H34	1.086331
C9	C11	1.337344
C11	C12	1.499518
C11	C13	1.498933
C12	H37	1.093243
C12	H35	1.093092
C12	H36	1.089845
C13	H39	1.094456
C13	H40	1.089430
C13	H38	1.093428
C14	H41	1.090362
C14	C15	1.487057
C14	H42	1.088813
C15	C17	1.353091
C15	C16	1.435400
C16	H43	1.077606
C16	C18	1.352661
C17	H44	1.079054
C18	C19	1.484944
C19	C20	1.509697
C19	H46	1.090892
C19	H45	1.093134
C20	C22	1.392710
C20	C21	1.390902
C21	C23	1.389504
C21	H47	1.083534
C22	C24	1.387275
C22	H48	1.083982
C23	H49	1.082447
C23	C25	1.387858
C24	H50	1.082451
C24	C25	1.389550
C25	H51	1.082214

Solvation input


CPCM Dielectric	-0.03004795Eh
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	-1079.74166985	Eh
Nuclear Repulsion	2039.69446932	Eh
Electronic Energy	-3119.43613918	Eh
One Electron Energy	-5518.79856758	Eh
Two Electron Energy	2399.36242840	Eh
Potential Energy	-2154.58536941	Eh
Kinetic Energy	1074.84369955	Eh
Virial Ratio	2.00455691
Dispersion correction	-0.022077809	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.80941	29.12579	-0.68362
y	-12.71635	13.13486	0.41851
z	2.08190	-2.36420	-0.28229
μ [Debye]			2.16004

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74166985	Eh
Final Single Point Energy	-1079.76374766
CPCM Dielectric	-0.03004795	Eh
Nuclear Repulsion	2039.69446932	Eh
Dispersion correction	-0.022077809	Eh

Report data

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