Phenothrin_RR_CONF120_octanol

Title:	Phenothrin_RR_CONF120_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417484
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_RR_CONF120_octanol
O	0.507063	-2.235579	-1.354157
O	-0.018421	-3.119136	0.631294
O	1.981124	2.061359	0.932762
C	-2.994398	-2.692368	-0.339656
C	-2.557918	-1.527935	0.480321
C	-1.687552	-2.004311	-0.683867
C	-4.088655	-2.509624	-1.365011
C	-3.001808	-4.060909	0.296823
C	-3.179418	-0.187437	0.434300
C	-0.351349	-2.531754	-0.370337
C	-2.729414	0.858452	1.134657
C	-3.419072	2.186426	1.090458
C	-1.525648	0.776673	2.030934
C	1.892154	-2.439003	-1.108622
C	2.460883	-1.412512	-0.164565
C	1.916564	-0.133460	-0.088395
C	3.574243	-1.736915	0.601710
C	2.498346	0.811239	0.747519
C	4.148578	-0.782557	1.428236
C	3.619872	0.495457	1.503329
C	1.375329	2.763903	-0.069731
C	0.360208	3.631164	0.316108
C	1.779725	2.700287	-1.397990
C	-0.257288	4.431405	-0.632877
C	1.144039	3.499331	-2.338522
C	0.126233	4.366128	-1.965534
H	-2.145860	-1.803953	1.446604
H	-1.719847	-1.389792	-1.576174
H	-4.023207	-1.555828	-1.888189
H	-5.073497	-2.567537	-0.897232
H	-4.035169	-3.296973	-2.119421
H	-3.994029	-4.268155	0.702842
H	-2.290667	-4.156267	1.114336
H	-2.779210	-4.838722	-0.436354
H	-4.052871	-0.056705	-0.197115
H	-2.754793	2.959078	0.693511
H	-3.704949	2.512646	2.094431
H	-4.318549	2.166147	0.474902
H	-0.760587	0.096503	1.654354
H	-1.801779	0.430700	3.031490
H	-1.063030	1.755663	2.159511
H	2.363182	-2.345524	-2.088262
H	2.089842	-3.450016	-0.746646
H	1.042967	0.124844	-0.674065
H	3.989856	-2.736144	0.555836
H	5.015614	-1.036078	2.024236
H	4.061553	1.242697	2.150441
H	0.066114	3.683412	1.356928
H	2.583162	2.043432	-1.705827
H	-1.044106	5.108281	-0.325127
H	1.458714	3.446145	-3.372850
H	-0.359691	4.988826	-2.705143

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	1.338840
O1	C14	1.421318
O2	C10	1.207942
O3	C21	1.365851
O3	C18	1.365516
C4	C5	1.489557
C4	C8	1.509326
C4	C6	1.516493
C4	C7	1.510678
C5	C9	1.478281
C5	H27	1.086131
C5	C6	1.529642
C6	C10	1.470352
C6	H28	1.083923
C7	H29	1.089828
C7	H30	1.091826
C7	H31	1.091748
C8	H34	1.091829
C8	H32	1.091927
C8	H33	1.087723
C9	C11	1.336745
C9	H35	1.085678
C11	C13	1.503015
C11	C12	1.497029
C12	H36	1.093538
C12	H38	1.090128
C12	H37	1.093667
C13	H41	1.090398
C13	H39	1.090762
C13	H40	1.094101
C14	H43	1.091904
C14	C15	1.506114
C14	H42	1.091009
C15	C16	1.392142
C15	C17	1.389959
C16	H44	1.083006
C16	C18	1.389129
C17	H45	1.083188
C17	C19	1.387013
C18	C20	1.388808
C19	C20	1.385095
C19	H46	1.082239
C20	H47	1.082684
C21	C22	1.389778
C21	C23	1.389912
C22	H48	1.082833
C22	C24	1.386456
C23	H49	1.082466
C23	C25	1.388225
C24	C26	1.388281
C24	H50	1.082568
C25	H51	1.082443
C25	C26	1.387943
C26	H52	1.082080

Solvation input


CPCM Dielectric	-0.02547686Eh
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	-1117.86741994	Eh
Nuclear Repulsion	2335.09237787	Eh
Electronic Energy	-3452.95979781	Eh
One Electron Energy	-6159.83310514	Eh
Two Electron Energy	2706.87330732	Eh
Potential Energy	-2230.66673732	Eh
Kinetic Energy	1112.79931737	Eh
Virial Ratio	2.00455437
Dispersion correction	-0.027540449	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.14718	21.90024	-0.24694
y	-2.69936	3.18657	0.48721
z	0.78577	-1.85552	-1.06975
μ [Debye]			3.05304

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86741994	Eh
Final Single Point Energy	-1117.89496039
CPCM Dielectric	-0.02547686	Eh
Nuclear Repulsion	2335.09237787	Eh
Dispersion correction	-0.027540449	Eh

Report data

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