Bioresmethrin_CONF212_octanol

Title:	Bioresmethrin_CONF212_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454495
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_CONF212_octanol
O	-1.128329	1.379689	1.350383
O	-2.236069	1.875446	-0.524339
O	1.846277	2.884483	-1.428997
C	-1.284503	-1.497634	0.087063
C	-2.088261	-1.369040	1.338014
C	-2.281392	-0.354319	0.231389
C	0.202213	-1.240610	0.148932
C	-1.657711	-2.543405	-0.936005
C	-3.190938	-2.308747	1.672414
C	-1.887374	1.064996	0.303850
C	-4.294640	-1.982331	2.349917
C	-5.350136	-2.998415	2.662592
C	-4.568748	-0.600299	2.856961
C	-0.513800	2.682653	1.356428
C	0.639566	2.695324	0.420255
C	1.902664	2.051910	0.618337
C	0.668981	3.181017	-0.843119
C	2.591295	2.187783	-0.538672
C	3.879890	1.612038	-1.010475
C	3.681000	0.175429	-1.437213
C	4.049130	-0.867574	-0.593038
C	3.060686	-0.127788	-2.647214
C	3.802652	-2.187875	-0.946864
C	2.811430	-1.446073	-3.001998
C	3.179977	-2.480974	-2.151727
H	-1.525518	-1.001224	2.192193
H	-3.176840	-0.480444	-0.367414
H	0.489563	-0.587514	0.970037
H	0.728232	-2.186794	0.292705
H	0.568117	-0.799647	-0.780858
H	-1.201401	-3.505656	-0.693139
H	-2.734879	-2.694675	-1.010458
H	-1.298528	-2.252080	-1.925252
H	-3.066046	-3.340938	1.356263
H	-5.510239	-3.082588	3.740801
H	-5.095678	-3.987811	2.282160
H	-6.311742	-2.708922	2.230138
H	-4.608501	-0.593851	3.949793
H	-5.543801	-0.245321	2.513255
H	-3.819840	0.128288	2.550673
H	-0.191828	2.829303	2.386190
H	-1.242388	3.457093	1.116242
H	2.238884	1.535007	1.504059
H	-0.041020	3.740465	-1.431803
H	4.610358	1.659457	-0.201447
H	4.277668	2.208581	-1.834442
H	4.531931	-0.646320	0.351838
H	2.766542	0.671661	-3.317517
H	4.096835	-2.987433	-0.278713
H	2.327372	-1.666033	-3.945227
H	2.984528	-3.509182	-2.428139

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	1.440624
O1	C10	1.330568
O2	C10	1.210089
O3	C17	1.348040
O3	C18	1.353928
C4	C5	1.492462
C4	C8	1.509831
C4	C6	1.523741
C4	C7	1.510038
C5	C6	1.513796
C5	H26	1.087010
C5	C9	1.486866
C6	C10	1.474773
C6	H27	1.084573
C7	H29	1.092076
C7	H28	1.087804
C7	H30	1.092174
C8	H33	1.092013
C8	H32	1.090283
C8	H31	1.092305
C9	C11	1.335558
C9	H34	1.086723
C11	C12	1.498087
C11	C13	1.497412
C12	H36	1.090129
C12	H37	1.093393
C12	H35	1.093276
C13	H40	1.088813
C13	H39	1.093102
C13	H38	1.093574
C14	H41	1.088844
C14	H42	1.090086
C14	C15	1.485542
C15	C17	1.353838
C15	C16	1.431305
C16	H43	1.079229
C16	C18	1.353272
C17	H44	1.078718
C18	C19	1.488139
C19	C20	1.511790
C19	H46	1.092251
C19	H45	1.091035
C20	C22	1.393138
C20	C21	1.391404
C21	H47	1.083901
C21	C23	1.388934
C22	H48	1.083949
C22	C24	1.387759
C23	C25	1.387561
C23	H49	1.082711
C24	H50	1.082763
C24	C25	1.389175
C25	H51	1.082504

Solvation input


CPCM Dielectric	-0.02501154Eh
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	-1079.74890020	Eh
Nuclear Repulsion	2193.08044626	Eh
Electronic Energy	-3272.82934646	Eh
One Electron Energy	-5825.43748120	Eh
Two Electron Energy	2552.60813474	Eh
Potential Energy	-2154.61621974	Eh
Kinetic Energy	1074.86731954	Eh
Virial Ratio	2.00454157
Dispersion correction	-0.027501805	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.80414	15.44130	0.63716
y	-18.83944	18.06215	-0.77729
z	8.72041	-7.68329	1.03712
μ [Debye]			3.67092

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.7489002	Eh
Final Single Point Energy	-1079.77640201
CPCM Dielectric	-0.02501154	Eh
Nuclear Repulsion	2193.08044626	Eh
Dispersion correction	-0.027501805	Eh

Report data

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