Bioresmethrin_CONF198_octanol

Title:	Bioresmethrin_CONF198_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454488
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_CONF198_octanol
O	-1.515363	0.972621	-0.638592
O	-1.364780	0.832814	1.586649
O	2.360591	-0.661991	-0.569919
C	-3.158887	-1.709255	1.092628
C	-3.991623	-0.582019	1.624850
C	-3.095240	-0.346076	0.423085
C	-2.003608	-2.204665	1.927868
C	-3.813063	-2.808619	0.291033
C	-5.455369	-0.513317	1.448430
C	-1.916183	0.529364	0.555968
C	-6.355942	-0.175231	2.377379
C	-7.817276	-0.127598	2.043407
C	-6.030129	0.190294	3.793903
C	-0.354407	1.800085	-0.680391
C	0.895631	1.002834	-0.535135
C	2.172698	1.493184	-0.117014
C	1.073426	-0.312522	-0.798113
C	3.023672	0.439824	-0.159113
C	4.483019	0.311330	0.095046
C	5.279812	0.337100	-1.188906
C	5.355711	-0.789534	-2.004728
C	5.922019	1.502788	-1.595246
C	6.055250	-0.748281	-3.202660
C	6.626074	1.545568	-2.791399
C	6.692633	0.420020	-3.600357
H	-3.609314	-0.151026	2.543829
H	-3.588016	-0.292719	-0.541585
H	-1.605669	-1.450922	2.603127
H	-2.331292	-3.047915	2.539465
H	-1.184969	-2.558014	1.296753
H	-3.070525	-3.330126	-0.316451
H	-4.271320	-3.545085	0.954810
H	-4.586832	-2.444868	-0.384162
H	-5.826662	-0.750711	0.455548
H	-8.383818	-0.832004	2.658619
H	-8.011016	-0.364565	0.997282
H	-8.235093	0.862295	2.246405
H	-4.994861	0.002505	4.072664
H	-6.662523	-0.368989	4.487698
H	-6.235481	1.248520	3.978168
H	-0.404095	2.586301	0.075819
H	-0.392959	2.287103	-1.655668
H	2.418522	2.502029	0.176538
H	0.410864	-1.099077	-1.124264
H	4.684344	-0.611279	0.646067
H	4.790231	1.137156	0.737714
H	4.868297	-1.708953	-1.702099
H	5.871719	2.386599	-0.969801
H	6.105195	-1.632027	-3.826194
H	7.123350	2.459805	-3.090119
H	7.240477	0.451068	-4.533508

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	C10	1.335705
O1	C14	1.426276
O2	C10	1.207655
O3	C18	1.349976
O3	C17	1.353143
C4	C8	1.509669
C4	C5	1.499123
C4	C7	1.509214
C4	C6	1.520064
C5	C9	1.475939
C5	C6	1.517699
C5	H26	1.084637
C6	C10	1.474527
C6	H27	1.084557
C7	H29	1.092016
C7	H28	1.087409
C7	H30	1.092397
C8	H31	1.091957
C8	H33	1.089459
C8	H32	1.092237
C9	H34	1.086291
C9	C11	1.337266
C11	C13	1.498767
C11	C12	1.499768
C12	H37	1.093466
C12	H36	1.089984
C12	H35	1.093455
C13	H39	1.092736
C13	H38	1.088463
C13	H40	1.093602
C14	H41	1.091997
C14	C15	1.489733
C14	H42	1.090797
C15	C16	1.430443
C15	C17	1.353119
C16	C18	1.354805
C16	H43	1.079060
C17	H44	1.078903
C18	C19	1.486876
C19	H45	1.093327
C19	C20	1.511316
C19	H46	1.090592
C20	C21	1.393065
C20	C22	1.391535
C21	C23	1.387839
C21	H47	1.083738
C22	C24	1.388634
C22	H48	1.083897
C23	C25	1.389009
C23	H49	1.082726
C24	H50	1.082749
C24	C25	1.387696
C25	H51	1.082528

Solvation input


CPCM Dielectric	-0.02698557Eh
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	-1079.75380630	Eh
Nuclear Repulsion	2031.24540923	Eh
Electronic Energy	-3110.99921553	Eh
One Electron Energy	-5501.74839268	Eh
Two Electron Energy	2390.74917714	Eh
Potential Energy	-2154.60618591	Eh
Kinetic Energy	1074.85237961	Eh
Virial Ratio	2.00456009
Dispersion correction	-0.021995015	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.37860	27.95612	-0.42248
y	-7.81053	7.80362	-0.00690
z	11.10298	-11.59450	-0.49153
μ [Debye]			1.64754

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.7538063	Eh
Final Single Point Energy	-1079.77580132
CPCM Dielectric	-0.02698557	Eh
Nuclear Repulsion	2031.24540923	Eh
Dispersion correction	-0.021995015	Eh

Report data

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