Phenothrin_RS_CONF320_octanol

Title:	Phenothrin_RS_CONF320_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405992
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_CONF320_octanol
O	-1.850827	1.224476	-0.103311
O	-3.448834	1.865462	1.307450
O	2.972169	0.151055	-1.482896
C	-3.535524	-1.088326	-1.010457
C	-2.992546	-1.557101	0.296781
C	-3.707725	-0.201354	0.205777
C	-4.820360	-1.732783	-1.481658
C	-2.622777	-0.735080	-2.161033
C	-1.541952	-1.662169	0.586167
C	-3.006902	1.056392	0.521024
C	-1.033124	-1.698373	1.820702
C	0.434262	-1.872802	2.058172
C	-1.891501	-1.584658	3.047712
C	-1.068985	2.375935	0.230860
C	0.165610	2.352342	-0.620948
C	1.005040	1.240723	-0.610712
C	0.482298	3.447604	-1.415076
C	2.149522	1.238754	-1.395279
C	1.633407	3.435757	-2.191164
C	2.473665	2.335455	-2.184382
C	3.305597	-0.566846	-0.368279
C	3.429763	-1.941345	-0.520292
C	3.578568	0.038073	0.852832
C	3.830926	-2.715311	0.559022
C	3.968937	-0.750613	1.925799
C	4.095672	-2.126432	1.787779
H	-3.602919	-2.294811	0.811933
H	-4.705497	-0.195348	0.629268
H	-4.609018	-2.653468	-2.029496
H	-5.369338	-1.067144	-2.150961
H	-5.481289	-1.987296	-0.651836
H	-1.620444	-0.435161	-1.870801
H	-3.049518	0.070759	-2.760943
H	-2.521363	-1.605326	-2.812832
H	-0.865237	-1.755845	-0.257933
H	0.990731	-1.992284	1.128841
H	0.630648	-2.749500	2.682098
H	0.846949	-1.016029	2.597045
H	-2.304004	-2.556862	3.332809
H	-2.734468	-0.906694	2.908144
H	-1.315641	-1.226156	3.902148
H	-0.808685	2.345721	1.292333
H	-1.637599	3.290070	0.050244
H	0.760895	0.380960	0.003330
H	-0.172323	4.310013	-1.432064
H	1.878722	4.290758	-2.807556
H	3.371194	2.318998	-2.789799
H	3.217542	-2.398536	-1.478860
H	3.496807	1.111282	0.972220
H	3.927310	-3.786492	0.436692
H	4.182437	-0.279021	2.876538
H	4.402856	-2.732843	2.629596

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	1.431365
O1	C10	1.324596
O2	C10	1.211761
O3	C18	1.366570
O3	C21	1.367087
C4	C5	1.491122
C4	C7	1.512666
C4	C6	1.515123
C4	C8	1.510535
C5	C9	1.482905
C5	H27	1.087269
C5	C6	1.535517
C6	C10	1.473926
C6	H28	1.083942
C7	H30	1.091979
C7	H31	1.090967
C7	H29	1.091995
C8	H33	1.091502
C8	H32	1.085752
C8	H34	1.091996
C9	C11	1.335774
C9	H35	1.085920
C11	C13	1.501764
C11	C12	1.496676
C12	H38	1.093048
C12	H37	1.093824
C12	H36	1.089766
C13	H39	1.093901
C13	H41	1.090963
C13	H40	1.090737
C14	H42	1.093341
C14	H43	1.091598
C14	C15	1.500119
C15	C16	1.392998
C15	C17	1.389435
C16	C18	1.387584
C16	H44	1.084365
C17	H45	1.082851
C17	C19	1.388346
C18	C20	1.389426
C19	C20	1.384465
C19	H46	1.082195
C20	H47	1.082755
C21	C22	1.388443
C21	C23	1.389803
C22	C24	1.387398
C22	H48	1.083012
C23	H49	1.082920
C23	C25	1.387686
C24	C26	1.388061
C24	H50	1.082443
C25	H51	1.082537
C25	C26	1.388521
C26	H52	1.082013

Solvation input


CPCM Dielectric	-0.02506659Eh
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	-1117.86376377	Eh
Nuclear Repulsion	2347.03029340	Eh
Electronic Energy	-3464.89405717	Eh
One Electron Energy	-6183.20316322	Eh
Two Electron Energy	2718.30910605	Eh
Potential Energy	-2230.66387622	Eh
Kinetic Energy	1112.80011245	Eh
Virial Ratio	2.00455037
Dispersion correction	-0.029390611	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.42765	13.04029	0.61263
y	-13.03031	12.34293	-0.68738
z	4.88452	-4.99471	-0.11019
μ [Debye]			2.35710

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86376377	Eh
Final Single Point Energy	-1117.89315438
CPCM Dielectric	-0.02506659	Eh
Nuclear Repulsion	2347.0302934	Eh
Dispersion correction	-0.029390611	Eh

Report data

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