Bioresmethrin_CONF660_octanol

Title:	Bioresmethrin_CONF660_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454620
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_CONF660_octanol
O	-1.438692	1.145370	0.764877
O	-1.891871	1.135517	-1.423720
O	2.891164	0.139047	0.550406
C	-2.971540	-1.561743	0.608318
C	-3.715319	-0.519278	1.394976
C	-3.221960	-0.191067	0.001814
C	-1.587896	-1.956722	1.067069
C	-3.724351	-2.709730	-0.020156
C	-5.170404	-0.607786	1.630987
C	-2.129112	0.754958	-0.299652
C	-5.804766	-0.455406	2.798173
C	-7.295019	-0.599742	2.882789
C	-5.135283	-0.155995	4.104704
C	-0.274587	1.965179	0.569371
C	0.929046	1.142027	0.279642
C	1.246912	0.402793	-0.908231
C	1.965783	0.933486	1.124521
C	2.444993	-0.185800	-0.685996
C	3.328801	-1.025933	-1.534419
C	4.564984	-0.274092	-1.967245
C	5.779238	-0.459346	-1.315643
C	4.493359	0.651309	-3.005986
C	6.903555	0.263317	-1.695913
C	5.614171	1.372875	-3.389045
C	6.823758	1.181914	-2.732616
H	-3.135333	-0.083871	2.200502
H	-3.975738	-0.185601	-0.778693
H	-1.654261	-2.845081	1.698749
H	-0.947311	-2.208127	0.218756
H	-1.087436	-1.186926	1.650685
H	-4.689052	-2.414739	-0.431002
H	-3.142342	-3.144342	-0.835394
H	-3.903002	-3.498675	0.713638
H	-5.778462	-0.828345	0.758076
H	-7.760561	0.319508	3.248752
H	-7.573655	-1.386862	3.588997
H	-7.742814	-0.841303	1.918681
H	-4.075615	0.076338	4.015030
H	-5.227971	-1.005763	4.787012
H	-5.618278	0.689364	4.601257
H	-0.147465	2.501030	1.509015
H	-0.458047	2.702563	-0.212875
H	0.665939	0.327053	-1.812939
H	2.171868	1.279724	2.125914
H	2.752771	-1.339049	-2.406776
H	3.612863	-1.936038	-0.999268
H	5.849921	-1.176964	-0.506568
H	3.551553	0.808262	-3.519761
H	7.842942	0.106949	-1.180806
H	5.543763	2.084966	-4.201660
H	7.699320	1.744234	-3.031036

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	1.327525
O1	C14	1.437167
O2	C10	1.210222
O3	C18	1.353988
O3	C17	1.347988
C4	C7	1.510275
C4	C8	1.509827
C4	C6	1.519641
C4	C5	1.502921
C5	H26	1.083898
C5	C6	1.513944
C5	C9	1.476756
C6	C10	1.476537
C6	H27	1.085082
C7	H30	1.087959
C7	H28	1.092065
C7	H29	1.092332
C8	H32	1.091895
C8	H31	1.089248
C8	H33	1.092156
C9	H34	1.086441
C9	C11	1.337145
C11	C12	1.499616
C11	C13	1.498292
C12	H35	1.093471
C12	H37	1.090127
C12	H36	1.093584
C13	H40	1.092923
C13	H38	1.088539
C13	H39	1.093728
C14	H42	1.090551
C14	C15	1.486692
C14	H41	1.089141
C15	C16	1.434764
C15	C17	1.353563
C16	C18	1.353229
C16	H43	1.077851
C17	H44	1.079416
C18	C19	1.485517
C19	C20	1.510216
C19	H45	1.091265
C19	H46	1.093329
C20	C21	1.390438
C20	C22	1.393011
C21	C23	1.389581
C21	H47	1.083778
C22	C24	1.386943
C22	H48	1.084250
C23	H49	1.082698
C23	C25	1.387422
C24	C25	1.389412
C24	H50	1.082762
C25	H51	1.082528

Solvation input


CPCM Dielectric	-0.02612285Eh
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	-1079.75298763	Eh
Nuclear Repulsion	2061.72654193	Eh
Electronic Energy	-3141.47952956	Eh
One Electron Energy	-5562.43008479	Eh
Two Electron Energy	2420.95055523	Eh
Potential Energy	-2154.61081649	Eh
Kinetic Energy	1074.85782886	Eh
Virial Ratio	2.00455424
Dispersion correction	-0.023000959	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.71804	25.61617	-0.10187
y	-10.89663	10.34614	-0.55049
z	12.42365	-11.26326	1.16039
μ [Debye]			3.27481

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75298763	Eh
Final Single Point Energy	-1079.77598859
CPCM Dielectric	-0.02612285	Eh
Nuclear Repulsion	2061.72654193	Eh
Dispersion correction	-0.023000959	Eh

Report data

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