Bioresmethrin_CONF82_octanol

Title:	Bioresmethrin_CONF82_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454644
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_CONF82_octanol
O	-1.756977	2.509320	0.783458
O	-1.906000	1.558829	-1.233757
O	2.247134	2.527163	-1.114957
C	-3.675726	-0.572376	0.224624
C	-2.256185	-1.050946	0.224367
C	-2.578184	0.347556	0.721716
C	-4.358869	-0.329914	-1.098538
C	-4.615131	-1.093560	1.285593
C	-1.742910	-2.053146	1.185550
C	-2.064544	1.502711	-0.037388
C	-1.326327	-3.286558	0.881191
C	-0.812977	-4.210778	1.943877
C	-1.344484	-3.865908	-0.500170
C	-0.978571	3.591680	0.251068
C	0.401065	3.121880	-0.040573
C	1.275844	2.447404	0.871481
C	1.047728	3.134802	-1.227686
C	2.375877	2.101017	0.163874
C	3.568597	1.282664	0.497305
C	3.473738	-0.101215	-0.107119
C	2.446619	-0.963218	0.274243
C	4.389271	-0.533151	-1.059464
C	2.339242	-2.227575	-0.283084
C	4.284251	-1.800847	-1.620798
C	3.259018	-2.651366	-1.235373
H	-1.800632	-1.071458	-0.761020
H	-2.549258	0.476089	1.798438
H	-3.668075	-0.078154	-1.899687
H	-4.893759	-1.232770	-1.400999
H	-5.094145	0.474114	-1.022203
H	-4.137764	-1.197099	2.259714
H	-5.468297	-0.423089	1.406391
H	-5.003471	-2.074319	1.002903
H	-1.708605	-1.748545	2.227933
H	-0.825006	-3.751975	2.932721
H	0.213333	-4.522642	1.730829
H	-1.408736	-5.126618	1.990381
H	-1.625737	-3.151297	-1.272057
H	-2.051987	-4.698819	-0.552115
H	-0.367260	-4.278679	-0.764659
H	-0.988850	4.343312	1.039984
H	-1.450724	4.026199	-0.631790
H	1.094776	2.229969	1.912903
H	0.785023	3.522615	-2.199893
H	3.634126	1.213025	1.585067
H	4.482882	1.775344	0.156998
H	1.718316	-0.642181	1.010885
H	5.192266	0.125912	-1.368606
H	1.534055	-2.883020	0.026011
H	5.005009	-2.120658	-2.362884
H	3.174165	-3.637265	-1.674659

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	1.435569
O1	C10	1.334784
O2	C10	1.208133
O3	C17	1.349262
O3	C18	1.354099
C4	C5	1.498041
C4	C6	1.515907
C4	C7	1.508718
C4	C8	1.509891
C5	C6	1.518831
C5	H26	1.085789
C5	C9	1.480449
C6	H27	1.084752
C6	C10	1.474601
C7	H28	1.087391
C7	H30	1.092208
C7	H29	1.092126
C8	H33	1.092067
C8	H31	1.089730
C8	H32	1.091795
C9	H34	1.086518
C9	C11	1.336967
C11	C13	1.498043
C11	C12	1.499004
C12	H36	1.093600
C12	H35	1.090164
C12	H37	1.093551
C13	H38	1.088844
C13	H39	1.094075
C13	H40	1.093298
C14	C15	1.486325
C14	H41	1.089699
C14	H42	1.091409
C15	C17	1.351879
C15	C16	1.432480
C16	C18	1.353057
C16	H43	1.079177
C17	H44	1.079166
C18	C19	1.484405
C19	H46	1.092913
C19	H45	1.091957
C19	C20	1.513092
C20	C22	1.389867
C20	C21	1.394080
C21	H47	1.084496
C21	C23	1.385908
C22	H48	1.083851
C22	C24	1.390388
C23	H49	1.083270
C23	C25	1.390123
C24	C25	1.386736
C24	H50	1.082803
C25	H51	1.082668

Solvation input


CPCM Dielectric	-0.02660577Eh
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	-1079.75214756	Eh
Nuclear Repulsion	2186.12621863	Eh
Electronic Energy	-3265.87836619	Eh
One Electron Energy	-5811.74537438	Eh
Two Electron Energy	2545.86700819	Eh
Potential Energy	-2154.61419228	Eh
Kinetic Energy	1074.86204472	Eh
Virial Ratio	2.00454952
Dispersion correction	-0.025502619	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.10682	15.05864	-0.04817
y	-22.42840	22.03233	-0.39607
z	5.11945	-4.00279	1.11667
μ [Debye]			3.01408

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75214756	Eh
Final Single Point Energy	-1079.77765018
CPCM Dielectric	-0.02660577	Eh
Nuclear Repulsion	2186.12621863	Eh
Dispersion correction	-0.025502619	Eh

Report data

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