Bioresmethrin_CONF528_octanol

Title:	Bioresmethrin_CONF528_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454590
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_CONF528_octanol
O	-1.867455	2.075513	0.199341
O	-1.906699	0.496935	-1.386274
O	2.097138	0.870512	0.843292
C	-4.640800	-0.267124	0.005966
C	-3.560629	-1.172193	0.486978
C	-3.344981	0.334777	0.525571
C	-4.962249	-0.248726	-1.468298
C	-5.847539	-0.015058	0.878157
C	-3.634992	-1.939773	1.753382
C	-2.320861	0.939112	-0.341331
C	-2.587716	-2.511953	2.354050
C	-2.748021	-3.302891	3.615827
C	-1.185531	-2.417892	1.835142
C	-0.786721	2.745349	-0.440106
C	0.523376	2.131869	-0.083172
C	1.802592	2.530960	-0.586328
C	0.767999	1.122960	0.784352
C	2.718734	1.731683	0.010445
C	4.192962	1.612699	-0.126532
C	4.592437	0.364690	-0.878936
C	4.371470	0.276873	-2.251743
C	5.162906	-0.719025	-0.221112
C	4.717084	-0.868338	-2.952525
C	5.509776	-1.869031	-0.920520
C	5.288659	-1.946650	-2.287730
H	-3.006873	-1.657909	-0.312012
H	-3.424786	0.796925	1.502836
H	-4.115777	-0.523088	-2.093562
H	-5.762752	-0.962145	-1.674358
H	-5.312259	0.735661	-1.785157
H	-6.322061	0.929188	0.604121
H	-6.590578	-0.805373	0.752846
H	-5.597821	0.042812	1.937601
H	-4.615277	-2.054277	2.206928
H	-2.400566	-4.331024	3.482873
H	-3.784890	-3.339881	3.950200
H	-2.147397	-2.877708	4.424407
H	-1.088190	-1.780897	0.957047
H	-0.802417	-3.407738	1.571654
H	-0.516005	-2.028271	2.606583
H	-0.835903	3.774437	-0.081718
H	-0.923255	2.774927	-1.523534
H	2.007011	3.309587	-1.304851
H	0.135928	0.517108	1.415201
H	4.664097	1.618600	0.859912
H	4.552611	2.498612	-0.652823
H	3.923935	1.113500	-2.776586
H	5.341775	-0.665163	0.846489
H	4.541832	-0.919626	-4.019748
H	5.954573	-2.704411	-0.394527
H	5.560380	-2.840858	-2.834135

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	1.337651
O1	C14	1.423221
O2	C10	1.207873
O3	C18	1.349678
O3	C17	1.354184
C4	C7	1.509014
C4	C6	1.520336
C4	C8	1.510124
C4	C5	1.489057
C5	H26	1.086716
C5	C9	1.482730
C5	C6	1.522811
C6	H27	1.083973
C6	C10	1.471585
C7	H28	1.087541
C7	H30	1.091753
C7	H29	1.091894
C8	H32	1.091974
C8	H33	1.090014
C8	H31	1.091727
C9	H34	1.086174
C9	C11	1.336031
C11	C12	1.497786
C11	C13	1.498077
C12	H36	1.090078
C12	H37	1.093312
C12	H35	1.093371
C13	H38	1.089169
C13	H40	1.093248
C13	H39	1.093617
C14	H42	1.092398
C14	C15	1.490005
C14	H41	1.090818
C15	C17	1.352899
C15	C16	1.431375
C16	H43	1.079038
C16	C18	1.354363
C17	H44	1.079139
C18	C19	1.485351
C19	H46	1.091408
C19	H45	1.093195
C19	C20	1.511032
C20	C22	1.390182
C20	C21	1.393247
C21	C23	1.386381
C21	H47	1.084294
C22	H48	1.083821
C22	C24	1.389966
C23	C25	1.389751
C23	H49	1.082732
C24	C25	1.387148
C24	H50	1.082762
C25	H51	1.082589

Solvation input


CPCM Dielectric	-0.02681931Eh
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	-1079.75268312	Eh
Nuclear Repulsion	2092.95941549	Eh
Electronic Energy	-3172.71209861	Eh
One Electron Energy	-5625.25606969	Eh
Two Electron Energy	2452.54397108	Eh
Potential Energy	-2154.61122213	Eh
Kinetic Energy	1074.85853901	Eh
Virial Ratio	2.00455329
Dispersion correction	-0.023097163	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.37729	19.23861	-0.13869
y	-11.96751	12.51795	0.55044
z	7.29324	-6.57789	0.71536
μ [Debye]			2.32120

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75268312	Eh
Final Single Point Energy	-1079.77578028
CPCM Dielectric	-0.02681931	Eh
Nuclear Repulsion	2092.95941549	Eh
Dispersion correction	-0.023097163	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License