Phenothrin_RS_CONF471_octanol

Title:	Phenothrin_RS_CONF471_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416916
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RS_CONF471_octanol
O	-2.246268	1.653307	-1.567985
O	-2.254874	-0.577883	-1.574569
O	3.184839	-0.713206	-1.302630
C	-4.946266	-0.457374	-0.066863
C	-4.065290	0.168892	0.975017
C	-4.016359	0.649624	-0.485238
C	-6.404748	-0.060854	-0.026667
C	-4.751766	-1.892244	-0.496493
C	-2.912820	-0.516235	1.587479
C	-2.774541	0.464038	-1.257838
C	-2.438013	-0.316508	2.823259
C	-1.237252	-1.074890	3.306097
C	-2.995821	0.651551	3.822687
C	-0.946703	1.654937	-2.154092
C	0.110629	1.199765	-1.184917
C	1.186574	0.455844	-1.648629
C	0.045430	1.546626	0.162086
C	2.188199	0.054882	-0.773631
C	1.041933	1.125768	1.028845
C	2.118543	0.376505	0.575644
C	4.442809	-0.677728	-0.763262
C	5.067011	-1.890061	-0.510373
C	5.103838	0.522823	-0.533013
C	6.366970	-1.899744	-0.023411
C	6.397964	0.498487	-0.034916
C	7.035160	-0.708747	0.222327
H	-4.566627	0.883008	1.617759
H	-4.475079	1.619927	-0.641340
H	-6.538638	0.975131	0.288665
H	-6.957719	-0.693156	0.670970
H	-6.866076	-0.169323	-1.010725
H	-5.390671	-2.534755	0.112818
H	-3.735315	-2.259864	-0.397356
H	-5.052860	-2.028519	-1.536838
H	-2.391016	-1.242499	0.973943
H	-0.810252	-1.712431	2.531891
H	-1.488522	-1.706406	4.162937
H	-0.454560	-0.392472	3.648774
H	-2.286859	1.464833	4.003282
H	-3.151025	0.160957	4.786973
H	-3.942275	1.101271	3.528501
H	-0.777734	2.693268	-2.442151
H	-0.925987	1.054457	-3.066117
H	1.246740	0.173585	-2.693611
H	-0.778891	2.135401	0.543689
H	0.984011	1.383576	2.078558
H	2.880178	0.048275	1.271122
H	4.540608	-2.817579	-0.698575
H	4.619353	1.468659	-0.742487
H	6.854313	-2.846720	0.170142
H	6.913114	1.433277	0.145515
H	8.046647	-0.719784	0.606439

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	1.337768
O1	C14	1.425620
O2	C10	1.206637
O3	C21	1.369184
O3	C18	1.364951
C4	C7	1.511957
C4	C8	1.510385
C4	C5	1.501280
C4	C6	1.505061
C5	H27	1.083706
C5	C6	1.538129
C5	C9	1.474007
C6	C10	1.474268
C6	H28	1.084564
C7	H29	1.091158
C7	H31	1.092227
C7	H30	1.091916
C8	H32	1.091916
C8	H33	1.085424
C8	H34	1.091580
C9	H35	1.084512
C9	C11	1.338837
C11	C12	1.500034
C11	C13	1.499048
C12	H37	1.093674
C12	H38	1.093494
C12	H36	1.090038
C13	H40	1.092986
C13	H39	1.093924
C13	H41	1.088379
C14	H43	1.092152
C14	C15	1.504803
C14	H42	1.090715
C15	C16	1.387842
C15	C17	1.392473
C16	H44	1.084102
C16	C18	1.389117
C17	H45	1.082489
C17	C19	1.386150
C18	C20	1.388826
C19	H46	1.082459
C19	C20	1.387759
C20	H47	1.082364
C21	C22	1.386843
C21	C23	1.389711
C22	H48	1.082963
C22	C24	1.388207
C23	H49	1.083149
C23	C25	1.386887
C24	H50	1.082465
C24	C26	1.387566
C25	H51	1.082482
C25	C26	1.389103
C26	H52	1.082021

Solvation input


CPCM Dielectric	-0.02668094Eh
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	-1117.86611808	Eh
Nuclear Repulsion	2242.61716168	Eh
Electronic Energy	-3360.48327976	Eh
One Electron Energy	-5975.38694117	Eh
Two Electron Energy	2614.90366141	Eh
Potential Energy	-2230.66410051	Eh
Kinetic Energy	1112.79798243	Eh
Virial Ratio	2.00455441
Dispersion correction	-0.025680772	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.84679	22.73833	-0.10846
y	-2.48826	3.64954	1.16127
z	16.63385	-15.60845	1.02540
μ [Debye]			3.94737

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86611808	Eh
Final Single Point Energy	-1117.89179885
CPCM Dielectric	-0.02668094	Eh
Nuclear Repulsion	2242.61716168	Eh
Dispersion correction	-0.025680772	Eh

Report data

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