Bioresmethrin_CONF286_octanol

Title:	Bioresmethrin_CONF286_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454523
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_octanol
O	-1.140581	1.369725	1.431810
O	-0.985251	-0.859735	1.526573
O	2.546532	2.192710	-0.960563
C	-3.524667	-0.546659	-0.342947
C	-3.897425	-1.079424	1.009209
C	-3.051545	0.173443	0.908689
C	-2.550677	-1.338885	-1.180758
C	-4.551013	0.183672	-1.174518
C	-5.263782	-0.987408	1.559004
C	-1.634030	0.138741	1.316863
C	-5.932585	-1.952672	2.198818
C	-7.317015	-1.708185	2.721522
C	-5.408302	-3.330745	2.465444
C	0.241093	1.525790	1.795044
C	1.132425	1.499248	0.604739
C	1.459401	0.397855	-0.254867
C	1.825429	2.555702	0.119044
C	2.317531	0.877517	-1.185094
C	3.037608	0.241687	-2.318371
C	4.525251	0.162002	-2.070953
C	5.388603	1.124404	-2.584119
C	5.052562	-0.865758	-1.293077
C	6.752816	1.060180	-2.329450
C	6.414545	-0.933951	-1.038779
C	7.269988	0.030750	-1.555846
H	-3.336919	-1.961904	1.298076
H	-3.553040	1.115559	1.103907
H	-1.946966	-0.679757	-1.808685
H	-1.873508	-1.953257	-0.590736
H	-3.099712	-2.009525	-1.844983
H	-5.201770	0.827706	-0.584201
H	-4.058492	0.813404	-1.918211
H	-5.184720	-0.525670	-1.711150
H	-5.763784	-0.030958	1.435072
H	-8.037061	-2.391751	2.263377
H	-7.656390	-0.689249	2.534817
H	-7.367277	-1.887353	3.799120
H	-6.103035	-4.083957	2.086650
H	-5.322687	-3.508501	3.540231
H	-4.436284	-3.530646	2.020742
H	0.527576	0.770733	2.528346
H	0.297370	2.498910	2.281472
H	1.108198	-0.618955	-0.186619
H	1.898970	3.586076	0.432009
H	2.842790	0.791994	-3.243093
H	2.624831	-0.759161	-2.454239
H	4.994014	1.929021	-3.193628
H	4.391456	-1.622082	-0.885167
H	7.412213	1.815401	-2.738434
H	6.809335	-1.743100	-0.437262
H	8.333145	-0.022357	-1.358864

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	1.437122
O1	C10	1.331175
O2	C10	1.209069
O3	C17	1.348074
O3	C18	1.353731
C4	C5	1.500371
C4	C6	1.519534
C4	C8	1.509397
C4	C7	1.509373
C5	C6	1.515022
C5	C9	1.475694
C5	H26	1.084611
C6	H27	1.084984
C6	C10	1.475520
C7	H30	1.091967
C7	H29	1.088180
C7	H28	1.092341
C8	H32	1.091888
C8	H31	1.089375
C8	H33	1.092119
C9	H34	1.086351
C9	C11	1.337308
C11	C12	1.499880
C11	C13	1.498348
C12	H37	1.093547
C12	H35	1.093447
C12	H36	1.090076
C13	H39	1.092746
C13	H40	1.087446
C13	H38	1.092459
C14	H41	1.090832
C14	C15	1.487280
C14	H42	1.089377
C15	C17	1.353606
C15	C16	1.434888
C16	H43	1.077916
C16	C18	1.353435
C17	H44	1.079364
C18	C19	1.485634
C19	C20	1.510181
C19	H46	1.091119
C19	H45	1.093573
C20	C22	1.392637
C20	C21	1.391019
C21	C23	1.389265
C21	H47	1.083794
C22	C24	1.387197
C22	H48	1.084194
C23	H49	1.082789
C23	C25	1.387680
C24	H50	1.082776
C24	C25	1.389168
C25	H51	1.082555

Solvation input


CPCM Dielectric	-0.02523221Eh
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	-1079.75542950	Eh
Nuclear Repulsion	2038.64103211	Eh
Electronic Energy	-3118.39646161	Eh
One Electron Energy	-5516.50885353	Eh
Two Electron Energy	2398.11239192	Eh
Potential Energy	-2154.61048544	Eh
Kinetic Energy	1074.85505594	Eh
Virial Ratio	2.00455910
Dispersion correction	-0.022055580	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.89699	29.28741	-0.60959
y	-12.68006	13.07151	0.39145
z	2.05261	-2.33720	-0.28460
μ [Debye]			1.97841

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.7554295	Eh
Final Single Point Energy	-1079.77748508
CPCM Dielectric	-0.02523221	Eh
Nuclear Repulsion	2038.64103211	Eh
Dispersion correction	-0.022055580	Eh

Report data

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