Bioresmethrin_CONF23_octanol

Title:	Bioresmethrin_CONF23_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454501
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_CONF23_octanol
O	-1.833496	2.153058	0.900474
O	-2.254774	1.692888	-1.247928
O	2.528339	2.367427	0.762417
C	-4.127658	-0.546858	-0.095170
C	-2.781934	-1.114172	-0.375764
C	-2.900798	0.151171	0.466012
C	-4.919832	0.070174	-1.221272
C	-4.995210	-1.220177	0.941421
C	-2.260275	-2.360349	0.236317
C	-2.325073	1.392109	-0.077887
C	-0.970583	-2.532136	0.540254
C	-0.452754	-3.819267	1.100710
C	0.040426	-1.439625	0.323679
C	-1.004632	3.273061	0.546682
C	0.399661	2.827608	0.339136
C	0.968345	2.152991	-0.791807
C	1.400224	2.922396	1.246275
C	2.259880	1.894760	-0.478331
C	3.352967	1.189130	-1.199418
C	3.490066	-0.257995	-0.782177
C	3.951414	-0.598143	0.488396
C	3.139608	-1.279030	-1.660020
C	4.053609	-1.927763	0.871137
C	3.245269	-2.611323	-1.281108
C	3.699562	-2.940020	-0.012344
H	-2.413424	-0.913328	-1.380129
H	-2.751850	0.021690	1.531914
H	-5.548083	0.886542	-0.858681
H	-4.295501	0.457724	-2.023088
H	-5.581368	-0.681476	-1.657482
H	-5.718563	-0.514469	1.354508
H	-5.557041	-2.044663	0.497197
H	-4.416597	-1.622686	1.773418
H	-2.960560	-3.174350	0.401759
H	0.032071	-3.659460	2.067457
H	0.308620	-4.250436	0.444487
H	-1.241215	-4.560179	1.234529
H	0.142376	-1.188807	-0.734553
H	1.026975	-1.725895	0.687822
H	-0.240603	-0.518274	0.838569
H	-1.067121	3.950843	1.396817
H	-1.404104	3.791087	-0.325418
H	0.479080	1.895016	-1.717306
H	1.451325	3.352602	2.234944
H	4.298333	1.716306	-1.042502
H	3.140977	1.241058	-2.267943
H	4.240410	0.178915	1.186173
H	2.778608	-1.031489	-2.651601
H	4.414258	-2.174339	1.861918
H	2.969358	-3.391990	-1.978728
H	3.781464	-3.977293	0.286677

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	1.437564
O1	C10	1.333372
O2	C10	1.210126
O3	C18	1.354600
O3	C17	1.347128
C4	C5	1.487129
C4	C8	1.510141
C4	C6	1.518998
C4	C7	1.508766
C5	H26	1.088525
C5	C9	1.483148
C5	C6	1.524404
C6	H27	1.084019
C6	C10	1.472146
C7	H29	1.087609
C7	H28	1.092075
C7	H30	1.092194
C8	H32	1.092138
C8	H33	1.090424
C8	H31	1.091744
C9	H34	1.086447
C9	C11	1.336111
C11	C12	1.496317
C11	C13	1.504202
C12	H35	1.093249
C12	H37	1.090197
C12	H36	1.093721
C13	H39	1.089876
C13	H38	1.092318
C13	H40	1.092235
C14	H41	1.089047
C14	H42	1.090178
C14	C15	1.487798
C15	C17	1.353888
C15	C16	1.434413
C16	C18	1.353888
C16	H43	1.078184
C17	H44	1.079423
C18	C19	1.487521
C19	H45	1.093734
C19	C20	1.512302
C19	H46	1.090588
C20	C21	1.393879
C20	C22	1.391381
C21	H47	1.083619
C21	C23	1.387380
C22	C24	1.389152
C22	H48	1.083896
C23	H49	1.082827
C23	C25	1.389443
C24	C25	1.387150
C24	H50	1.082701
C25	H51	1.082616

Solvation input


CPCM Dielectric	-0.02276968Eh
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	-1079.75059691	Eh
Nuclear Repulsion	2209.93438898	Eh
Electronic Energy	-3289.68498589	Eh
One Electron Energy	-5859.26627375	Eh
Two Electron Energy	2569.58128786	Eh
Potential Energy	-2154.60832463	Eh
Kinetic Energy	1074.85772772	Eh
Virial Ratio	2.00455211
Dispersion correction	-0.028155978	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.28015	13.57167	0.29151
y	-16.73441	16.39882	-0.33559
z	1.29037	-0.60731	0.68305
μ [Debye]			2.07146

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75059691	Eh
Final Single Point Energy	-1079.77875289
CPCM Dielectric	-0.02276968	Eh
Nuclear Repulsion	2209.93438898	Eh
Dispersion correction	-0.028155978	Eh

Report data

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