Bioresmethrin_CONF478_octanol

Title:	Bioresmethrin_CONF478_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454568
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_CONF478_octanol
O	-1.379997	1.445264	1.086855
O	-2.154822	1.832398	-0.973512
O	2.183071	2.484447	-1.214946
C	-1.652521	-1.507857	0.022226
C	-2.527751	-1.201935	1.194147
C	-2.553085	-0.282094	-0.010848
C	-0.158027	-1.347367	0.176863
C	-2.029449	-2.610943	-0.936360
C	-3.728901	-2.002654	1.539747
C	-2.016190	1.092321	-0.026446
C	-4.659694	-1.626963	2.420956
C	-5.823699	-2.509874	2.752259
C	-4.621384	-0.318765	3.150601
C	-0.659036	2.690763	1.080391
C	0.639026	2.529888	0.375123
C	1.814622	1.886115	0.881354
C	0.928373	2.865607	-0.903862
C	2.717465	1.881826	-0.126261
C	4.071620	1.288517	-0.267770
C	4.024837	0.020120	-1.088152
C	4.404135	0.014949	-2.425712
C	3.554281	-1.161010	-0.518522
C	4.319629	-1.149116	-3.180373
C	3.470334	-2.324618	-1.268445
C	3.852855	-2.321675	-2.604338
H	-1.994306	-0.797833	2.048998
H	-3.408312	-0.382569	-0.670462
H	0.300908	-0.992720	-0.748019
H	0.118120	-0.661772	0.974990
H	0.291155	-2.313628	0.415178
H	-1.551047	-2.449305	-1.904398
H	-1.696080	-3.581866	-0.563627
H	-3.103498	-2.671230	-1.111894
H	-3.840429	-2.967497	1.053783
H	-5.862414	-2.725675	3.823546
H	-5.785208	-3.460747	2.220590
H	-6.769925	-2.021773	2.503112
H	-5.595175	0.175644	3.107599
H	-3.881027	0.374939	2.753881
H	-4.400689	-0.469795	4.211527
H	-0.507260	2.924896	2.132916
H	-1.263481	3.485753	0.642923
H	1.957840	1.474221	1.868587
H	0.366537	3.368509	-1.675506
H	4.452117	1.075410	0.732554
H	4.758515	2.006707	-0.722676
H	4.771740	0.926215	-2.883084
H	3.248571	-1.169506	0.521949
H	4.618982	-1.137821	-4.220853
H	3.105970	-3.235103	-0.809201
H	3.788868	-3.229143	-3.191169

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	1.329943
O1	C14	1.439130
O2	C10	1.209904
O3	C17	1.347710
O3	C18	1.354239
C4	C5	1.494327
C4	C8	1.509225
C4	C6	1.521382
C4	C7	1.511020
C5	H26	1.085648
C5	C6	1.516167
C5	C9	1.484369
C6	C10	1.475641
C6	H27	1.084712
C7	H28	1.091697
C7	H30	1.091888
C7	H29	1.087798
C8	H32	1.092134
C8	H33	1.089967
C8	H31	1.091830
C9	C11	1.335683
C9	H34	1.086058
C11	C12	1.498066
C11	C13	1.498410
C12	H36	1.090098
C12	H37	1.093463
C12	H35	1.093492
C13	H40	1.094112
C13	H38	1.092959
C13	H39	1.089376
C14	H41	1.088882
C14	H42	1.090294
C14	C15	1.486018
C15	C16	1.432738
C15	C17	1.353599
C16	H43	1.079258
C16	C18	1.352935
C17	H44	1.078890
C18	C19	1.485186
C19	H45	1.091256
C19	C20	1.511306
C19	H46	1.092960
C20	C21	1.390309
C20	C22	1.393187
C21	H47	1.083849
C21	C23	1.389857
C22	H48	1.084486
C22	C24	1.386872
C23	C25	1.387296
C23	H49	1.082746
C24	C25	1.389583
C24	H50	1.082889
C25	H51	1.082572

Solvation input


CPCM Dielectric	-0.02590540Eh
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	-1079.75118429	Eh
Nuclear Repulsion	2157.50454389	Eh
Electronic Energy	-3237.25572818	Eh
One Electron Energy	-5754.14039545	Eh
Two Electron Energy	2516.88466727	Eh
Potential Energy	-2154.61801745	Eh
Kinetic Energy	1074.86683316	Eh
Virial Ratio	2.00454415
Dispersion correction	-0.025917550	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.85170	17.31222	0.46053
y	-17.25694	16.57463	-0.68232
z	10.14747	-8.83774	1.30973
μ [Debye]			3.93202

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75118429	Eh
Final Single Point Energy	-1079.77710184
CPCM Dielectric	-0.0259054	Eh
Nuclear Repulsion	2157.50454389	Eh
Dispersion correction	-0.025917550	Eh

Report data

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