Bioresmethrin_CONF56_octanol

Title:	Bioresmethrin_CONF56_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454600
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_CONF56_octanol
O	-1.707441	2.013299	-0.003359
O	-1.006772	1.092388	1.909632
O	2.656036	2.584014	0.338893
C	-1.243963	-1.468956	0.049701
C	-2.250482	-1.481376	1.151084
C	-2.129298	-0.249312	0.279432
C	0.225353	-1.421661	0.394821
C	-1.520654	-2.239231	-1.218668
C	-3.478623	-2.315325	1.109473
C	-1.559256	0.989272	0.839780
C	-4.558047	-2.117976	1.870812
C	-5.743246	-3.031547	1.798571
C	-4.680568	-0.992913	2.851882
C	-0.950439	3.204348	0.264840
C	0.492608	2.945423	0.019658
C	1.077527	2.498736	-1.208509
C	1.501448	2.971170	0.919870
C	2.390399	2.287714	-0.955159
C	3.489985	1.706769	-1.772169
C	3.486564	0.198128	-1.676497
C	2.881239	-0.567979	-2.668239
C	4.033246	-0.447687	-0.570290
C	2.823774	-1.951367	-2.560628
C	3.977201	-1.830318	-0.460232
C	3.371808	-2.586884	-1.455247
H	-1.825844	-1.344887	2.142267
H	-2.896484	-0.097038	-0.472082
H	0.430654	-0.935382	1.346190
H	0.618627	-2.437850	0.460144
H	0.791434	-0.899261	-0.379623
H	-2.568566	-2.205010	-1.516594
H	-0.932025	-1.834237	-2.044479
H	-1.240290	-3.288410	-1.101994
H	-3.480855	-3.158937	0.425158
H	-6.646498	-2.481359	1.521090
H	-5.948143	-3.488292	2.770723
H	-5.602150	-3.833896	1.074207
H	-5.584576	-0.409351	2.657788
H	-3.833873	-0.307742	2.833912
H	-4.777876	-1.376652	3.871544
H	-1.128508	3.567947	1.278264
H	-1.349020	3.941893	-0.430783
H	0.576382	2.337550	-2.150672
H	1.544947	3.236237	1.964927
H	4.451765	2.108973	-1.445739
H	3.353447	2.011609	-2.810493
H	2.449458	-0.078583	-3.533762
H	4.508227	0.133216	0.211928
H	2.351563	-2.532232	-3.343001
H	4.408652	-2.318066	0.404854
H	3.329625	-3.665211	-1.369548

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	1.334718
O1	C14	1.436517
O2	C10	1.208493
O3	C18	1.353856
O3	C17	1.349258
C4	C8	1.509517
C4	C5	1.492072
C4	C6	1.524508
C4	C7	1.510044
C5	C9	1.485104
C5	C6	1.514082
C5	H26	1.086918
C6	C10	1.474119
C6	H27	1.084682
C7	H29	1.091591
C7	H28	1.087988
C7	H30	1.092297
C8	H32	1.092002
C8	H33	1.092242
C8	H31	1.089977
C9	C11	1.335567
C9	H34	1.086266
C11	C12	1.498175
C11	C13	1.497757
C12	H35	1.093420
C12	H36	1.093471
C12	H37	1.090126
C13	H40	1.093817
C13	H39	1.089346
C13	H38	1.093365
C14	H41	1.091302
C14	H42	1.089372
C14	C15	1.486452
C15	C17	1.352332
C15	C16	1.431801
C16	C18	1.353643
C16	H43	1.079258
C17	H44	1.079026
C18	C19	1.487982
C19	C20	1.511675
C19	H45	1.092403
C19	H46	1.090728
C20	C22	1.392707
C20	C21	1.391722
C21	H47	1.084008
C21	C23	1.388757
C22	C24	1.388136
C22	H48	1.083937
C23	H49	1.082818
C23	C25	1.387837
C24	H50	1.082784
C24	C25	1.388866
C25	H51	1.082549

Solvation input


CPCM Dielectric	-0.02483307Eh
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	-1079.75160584	Eh
Nuclear Repulsion	2189.72625553	Eh
Electronic Energy	-3269.47786138	Eh
One Electron Energy	-5819.10875566	Eh
Two Electron Energy	2549.63089428	Eh
Potential Energy	-2154.61202885	Eh
Kinetic Energy	1074.86042301	Eh
Virial Ratio	2.00455053
Dispersion correction	-0.026946298	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.79540	17.43831	-0.35709
y	-18.12067	18.01894	-0.10173
z	2.08361	-3.15081	-1.06720
μ [Debye]			2.87210

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75160584	Eh
Final Single Point Energy	-1079.77855214
CPCM Dielectric	-0.02483307	Eh
Nuclear Repulsion	2189.72625553	Eh
Dispersion correction	-0.026946298	Eh

Report data

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