Bioresmethrin_CONF179_octanol

Title:	Bioresmethrin_CONF179_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454480
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_CONF179_octanol
O	-1.385610	1.572596	0.204665
O	-2.060712	-0.109386	-1.104199
O	2.365732	-0.175765	-1.511185
C	-4.577597	0.186697	0.795099
C	-3.825264	-1.076162	1.093576
C	-3.075218	0.229687	1.038727
C	-5.139107	0.382231	-0.591541
C	-5.436674	0.793816	1.876638
C	-3.966788	-1.788757	2.387612
C	-2.138857	0.508826	-0.068818
C	-4.724346	-2.871341	2.586027
C	-4.799330	-3.535561	3.927219
C	-5.560459	-3.507293	1.518000
C	-0.464967	2.026861	-0.799213
C	0.784024	1.222049	-0.833945
C	1.852314	1.223661	0.122479
C	1.156748	0.346397	-1.795231
C	2.784429	0.357376	-0.339085
C	4.125331	-0.056702	0.151399
C	5.225731	0.390819	-0.780953
C	5.831867	1.632953	-0.614805
C	5.622786	-0.411625	-1.846744
C	6.814212	2.065364	-1.494783
C	6.602188	0.019866	-2.730935
C	7.200527	1.260433	-2.558077
H	-3.674406	-1.711738	0.225670
H	-2.786807	0.665735	1.989739
H	-4.585304	-0.155195	-1.358606
H	-6.168839	0.019477	-0.622894
H	-5.157592	1.439098	-0.867128
H	-6.409932	0.299062	1.914992
H	-4.988329	0.713275	2.866714
H	-5.613501	1.853177	1.678769
H	-3.410380	-1.389429	3.231225
H	-5.826637	-3.551013	4.301376
H	-4.177874	-3.036690	4.671108
H	-4.478638	-4.579235	3.867156
H	-5.482191	-3.010852	0.552103
H	-6.615426	-3.502692	1.805608
H	-5.286018	-4.556456	1.379650
H	-0.249049	3.057041	-0.517761
H	-0.945464	2.043823	-1.778637
H	1.916081	1.806117	1.028588
H	0.684580	0.015175	-2.707112
H	4.159793	-1.143199	0.273622
H	4.268659	0.376738	1.142075
H	5.534285	2.268079	0.211772
H	5.166967	-1.385001	-1.985671
H	7.280148	3.031786	-1.348677
H	6.899508	-0.615811	-3.555416
H	7.965352	1.596989	-3.246309

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	1.435866
O1	C10	1.331834
O2	C10	1.208431
O3	C18	1.354018
O3	C17	1.347211
C4	C5	1.499969
C4	C6	1.522611
C4	C7	1.508740
C4	C8	1.508752
C5	C6	1.506924
C5	H26	1.086267
C5	C9	1.484032
C6	H27	1.085238
C6	C10	1.476938
C7	H28	1.088078
C7	H30	1.092363
C7	H29	1.092209
C8	H32	1.089840
C8	H33	1.092092
C8	H31	1.092467
C9	C11	1.336133
C9	H34	1.086617
C11	C12	1.498535
C11	C13	1.498066
C12	H37	1.093484
C12	H35	1.093431
C12	H36	1.090161
C13	H40	1.093253
C13	H39	1.093478
C13	H38	1.088823
C14	C15	1.486239
C14	H42	1.091071
C14	H41	1.089544
C15	C16	1.433873
C15	C17	1.352686
C16	H43	1.079053
C16	C18	1.353636
C17	H44	1.078971
C18	C19	1.486625
C19	H45	1.093893
C19	C20	1.510111
C19	H46	1.090803
C20	C22	1.391934
C20	C21	1.392086
C21	H47	1.084052
C21	C23	1.387927
C22	C24	1.388239
C22	H48	1.083759
C23	C25	1.388433
C23	H49	1.082781
C24	H50	1.082706
C24	C25	1.388127
C25	H51	1.082539

Solvation input


CPCM Dielectric	-0.02571558Eh
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	-1079.75440396	Eh
Nuclear Repulsion	2019.98792874	Eh
Electronic Energy	-3099.74233270	Eh
One Electron Energy	-5479.42373398	Eh
Two Electron Energy	2379.68140128	Eh
Potential Energy	-2154.61461470	Eh
Kinetic Energy	1074.86021074	Eh
Virial Ratio	2.00455333
Dispersion correction	-0.022026519	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.16571	29.83573	-0.32998
y	-9.12699	9.66797	0.54098
z	13.22658	-12.26112	0.96547
μ [Debye]			2.93538

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75440396	Eh
Final Single Point Energy	-1079.77643048
CPCM Dielectric	-0.02571558	Eh
Nuclear Repulsion	2019.98792874	Eh
Dispersion correction	-0.022026519	Eh

Report data

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