Bioresmethrin_CONF66_water

Title:	Bioresmethrin_CONF66_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454764
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_CONF66_water
O	-1.724118	2.137255	0.014570
O	-1.044679	1.248157	1.952843
O	2.225379	2.922491	-1.631617
C	-1.702839	-1.368817	0.297825
C	-2.704987	-1.166753	1.396079
C	-2.408515	-0.027941	0.455514
C	-0.244510	-1.512502	0.657819
C	-2.096447	-2.181879	-0.909794
C	-4.048987	-1.794179	1.361078
C	-1.659168	1.156130	0.913067
C	-4.422029	-2.852934	2.085443
C	-5.811600	-3.406336	1.996360
C	-3.513238	-3.573798	3.032486
C	-0.907193	3.307898	0.211132
C	0.478798	3.056510	-0.264947
C	1.549062	2.379089	0.408036
C	0.954445	3.360861	-1.495133
C	2.579998	2.321544	-0.465867
C	3.904087	1.649199	-0.415841
C	3.825038	0.290938	-1.072736
C	3.390292	-0.812566	-0.342779
C	4.117318	0.130776	-2.423498
C	3.248895	-2.052128	-0.950069
C	3.975476	-1.108842	-3.034623
C	3.537864	-2.203104	-2.300585
H	-2.261701	-1.063800	2.382204
H	-3.154120	0.178210	-0.305255
H	0.394449	-1.086517	-0.118449
H	0.014354	-1.042213	1.604060
H	0.007055	-2.571577	0.743348
H	-3.129385	-2.012820	-1.212532
H	-1.457110	-1.939953	-1.760786
H	-1.980760	-3.247834	-0.702306
H	-4.777253	-1.349046	0.688823
H	-5.797854	-4.446681	1.661578
H	-6.437812	-2.838571	1.308415
H	-6.297695	-3.404785	2.975409
H	-2.493002	-3.194410	3.026924
H	-3.472780	-4.637446	2.784792
H	-3.890475	-3.512197	4.056530
H	-0.933802	3.625183	1.253505
H	-1.382861	4.081846	-0.388381
H	1.550918	1.982664	1.410343
H	0.520316	3.876116	-2.337971
H	4.194864	1.543476	0.629961
H	4.663668	2.265218	-0.902022
H	3.153654	-0.698642	0.709091
H	4.458156	0.980444	-3.003245
H	2.907781	-2.899344	-0.368872
H	4.204447	-1.218876	-4.086821
H	3.426162	-3.168742	-2.776216

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	1.440975
O1	C10	1.331962
O2	C10	1.211280
O3	C18	1.358626
O3	C17	1.351321
C4	C6	1.523415
C4	C5	1.500431
C4	C8	1.508092
C4	C7	1.508961
C5	H26	1.086068
C5	C9	1.483652
C5	C6	1.506470
C6	C10	1.474076
C6	H27	1.084986
C7	H29	1.087913
C7	H30	1.091897
C7	H28	1.091936
C8	H32	1.091544
C8	H31	1.089583
C8	H33	1.092106
C9	H34	1.086481
C9	C11	1.335974
C11	C13	1.497477
C11	C12	1.498365
C12	H36	1.089847
C12	H35	1.092971
C12	H37	1.093082
C13	H38	1.088507
C13	H39	1.092857
C13	H40	1.093055
C14	C15	1.486882
C14	H42	1.088426
C14	H41	1.089917
C15	C16	1.434319
C15	C17	1.353598
C16	C18	1.352718
C16	H43	1.077857
C17	H44	1.079042
C18	C19	1.485854
C19	H45	1.090610
C19	C20	1.510838
C19	H46	1.092161
C20	C22	1.391272
C20	C21	1.392682
C21	H47	1.084162
C21	C23	1.387555
C22	H48	1.083611
C22	C24	1.389333
C23	C25	1.389313
C23	H49	1.082554
C24	C25	1.388426
C24	H50	1.082431
C25	H51	1.082201

Solvation input


CPCM Dielectric	-0.02938126Eh
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	-1079.73951572	Eh
Nuclear Repulsion	2143.44874153	Eh
Electronic Energy	-3223.18825725	Eh
One Electron Energy	-5726.45303132	Eh
Two Electron Energy	2503.26477407	Eh
Potential Energy	-2154.59793639	Eh
Kinetic Energy	1074.85842067	Eh
Virial Ratio	2.00454115
Dispersion correction	-0.025135192	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.70281	16.45354	-0.24928
y	-23.96298	23.52885	-0.43413
z	6.65705	-7.30631	-0.64926
μ [Debye]			2.08388

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73951572	Eh
Final Single Point Energy	-1079.76465091
CPCM Dielectric	-0.02938126	Eh
Nuclear Repulsion	2143.44874153	Eh
Dispersion correction	-0.025135192	Eh

Report data

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