Bioresmethrin_CONF10_octanol

Title:	Bioresmethrin_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454444
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_CONF10_octanol
O	-1.746203	2.121286	1.112719
O	-2.507451	1.907361	-0.977970
O	1.848899	2.024016	-1.341910
C	-4.152237	-0.524405	0.105244
C	-2.808865	-1.009257	-0.309122
C	-2.921021	0.186656	0.635933
C	-5.049623	0.125006	-0.919761
C	-4.916854	-1.313243	1.142501
C	-2.192099	-2.268976	0.170528
C	-2.407702	1.476950	0.148203
C	-0.875197	-2.404802	0.349921
C	-0.267230	-3.696469	0.798722
C	0.073332	-1.260783	0.115345
C	-0.921569	3.232817	0.724114
C	0.350583	2.743214	0.126316
C	1.519812	2.299154	0.826529
C	0.615048	2.543093	-1.186806
C	2.398761	1.877062	-0.112849
C	3.759226	1.280027	-0.037015
C	3.732983	-0.226065	-0.157982
C	3.844551	-1.024429	0.976513
C	3.561257	-0.842075	-1.395568
C	3.784712	-2.408407	0.880497
C	3.494909	-2.224721	-1.494054
C	3.607193	-3.013318	-0.356028
H	-2.520357	-0.717935	-1.317492
H	-2.687293	-0.020810	1.673933
H	-4.500582	0.601955	-1.727959
H	-5.698189	-0.631583	-1.366712
H	-5.693899	0.876760	-0.459511
H	-4.268494	-1.742591	1.907021
H	-5.644840	-0.676258	1.648540
H	-5.466971	-2.132884	0.674980
H	-2.845825	-3.117430	0.352049
H	-1.016983	-4.468784	0.971989
H	0.301587	-3.561106	1.722585
H	0.441673	-4.074044	0.056401
H	-0.161348	-0.408214	0.756388
H	0.035712	-0.899644	-0.915217
H	1.102948	-1.547133	0.325196
H	-0.733176	3.775199	1.649290
H	-1.457429	3.899245	0.047775
H	1.679421	2.302241	1.893887
H	0.050076	2.729883	-2.086474
H	4.200689	1.564557	0.918833
H	4.393728	1.708486	-0.817469
H	3.978237	-0.559470	1.946557
H	3.480937	-0.238718	-2.292239
H	3.876899	-3.013725	1.773481
H	3.361841	-2.688322	-2.463480
H	3.560156	-4.092090	-0.433728

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	1.437545
O1	C10	1.335306
O2	C10	1.209739
O3	C18	1.354450
O3	C17	1.347548
C4	C6	1.517607
C4	C7	1.509196
C4	C5	1.487087
C4	C8	1.510896
C5	H26	1.088538
C5	C9	1.482348
C5	C6	1.528370
C6	H27	1.084027
C6	C10	1.471814
C7	H28	1.087249
C7	H30	1.091813
C7	H29	1.092168
C8	H33	1.092253
C8	H31	1.090505
C8	H32	1.091691
C9	C11	1.335987
C9	H34	1.086362
C11	C12	1.496479
C11	C13	1.504497
C12	H35	1.090239
C12	H36	1.093343
C12	H37	1.093685
C13	H39	1.092655
C13	H40	1.089102
C13	H38	1.092193
C14	H41	1.088862
C14	H42	1.090278
C14	C15	1.488437
C15	C16	1.433382
C15	C17	1.354356
C16	C18	1.353936
C16	H43	1.079230
C17	H44	1.078650
C18	C19	1.487638
C19	H45	1.090638
C19	H46	1.093288
C19	C20	1.511170
C20	C22	1.393046
C20	C21	1.391730
C21	H47	1.083995
C21	C23	1.388595
C22	C24	1.387736
C22	H48	1.083748
C23	H49	1.082741
C23	C25	1.387957
C24	H50	1.082783
C24	C25	1.389099
C25	H51	1.082589

Solvation input


CPCM Dielectric	-0.02273096Eh
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	-1079.75049638	Eh
Nuclear Repulsion	2219.72036415	Eh
Electronic Energy	-3299.47086053	Eh
One Electron Energy	-5878.88795656	Eh
Two Electron Energy	2579.41709603	Eh
Potential Energy	-2154.60826559	Eh
Kinetic Energy	1074.85776921	Eh
Virial Ratio	2.00455198
Dispersion correction	-0.028798440	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.51108	12.14734	0.63626
y	-16.13249	15.72482	-0.40767
z	4.32353	-3.26963	1.05390
μ [Debye]			3.29623

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75049638	Eh
Final Single Point Energy	-1079.77929482
CPCM Dielectric	-0.02273096	Eh
Nuclear Repulsion	2219.72036415	Eh
Dispersion correction	-0.028798440	Eh

Report data

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