Phenothrin_RR_CONF250_octanol

Title:	Phenothrin_RR_CONF250_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461758
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF250_octanol
O	0.558328	-2.698499	0.130246
O	-0.190115	-0.845497	1.132105
O	3.519500	2.135360	0.027017
C	-2.977994	-2.180651	0.543096
C	-2.707163	-1.074454	-0.429358
C	-1.664759	-2.149308	-0.224956
C	-3.941812	-3.272054	0.146388
C	-3.019243	-1.863652	2.017513
C	-3.398344	-0.974525	-1.738966
C	-0.385426	-1.805174	0.423358
C	-4.428338	-0.164955	-2.000849
C	-5.046449	-0.109038	-3.364592
C	-5.048966	0.740609	-0.982111
C	1.891495	-2.462609	0.610501
C	2.569726	-1.397920	-0.203349
C	2.770816	-0.132555	0.330976
C	2.954767	-1.661040	-1.515691
C	3.313314	0.874017	-0.457310
C	3.528418	-0.658627	-2.282006
C	3.697341	0.618164	-1.764429
C	2.571019	2.727671	0.814693
C	1.207386	2.539936	0.616759
C	3.028527	3.581593	1.808379
C	0.307010	3.200738	1.439882
C	2.115268	4.246764	2.613580
C	0.752052	4.054246	2.440471
H	-2.462270	-0.125664	0.039934
H	-1.586930	-2.893302	-1.010743
H	-3.854974	-3.551938	-0.903717
H	-4.971941	-2.949863	0.316840
H	-3.774244	-4.171231	0.743033
H	-2.662422	-2.707017	2.612524
H	-4.050113	-1.666341	2.318083
H	-2.431220	-0.989701	2.288415
H	-3.025750	-1.607352	-2.539747
H	-5.003196	0.903598	-3.774745
H	-6.104664	-0.381501	-3.329351
H	-4.551125	-0.777295	-4.069381
H	-6.117863	0.531999	-0.885104
H	-4.968593	1.787302	-1.287938
H	-4.605350	0.646385	0.007847
H	2.394440	-3.422322	0.496760
H	1.882014	-2.211158	1.672232
H	2.486927	0.065915	1.356749
H	2.809840	-2.647867	-1.937936
H	3.834780	-0.863013	-3.299581
H	4.124630	1.407143	-2.370492
H	0.838697	1.888173	-0.164918
H	4.092473	3.724306	1.948818
H	-0.753590	3.045895	1.289255
H	2.476926	4.910773	3.387975
H	0.043047	4.564451	3.079018

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	1.436532
O1	C10	1.332147
O2	C10	1.208904
O3	C18	1.366774
O3	C21	1.367802
C4	C8	1.508673
C4	C5	1.497561
C4	C7	1.509133
C4	C6	1.521668
C5	C6	1.511191
C5	H27	1.086467
C5	C9	1.484180
C6	H28	1.084917
C6	C10	1.474935
C7	H30	1.092715
C7	H29	1.090228
C7	H31	1.092055
C8	H34	1.087635
C8	H33	1.091772
C8	H32	1.092073
C9	C11	1.335992
C9	H35	1.086530
C11	C12	1.498327
C11	C13	1.497682
C12	H38	1.090248
C12	H36	1.093402
C12	H37	1.093296
C13	H40	1.093415
C13	H41	1.088894
C13	H39	1.093375
C14	H42	1.089468
C14	H43	1.091142
C14	C15	1.501969
C15	C17	1.392742
C15	C16	1.388196
C16	C18	1.388843
C16	H44	1.082679
C17	C19	1.386054
C17	H45	1.083108
C18	C20	1.386181
C19	C20	1.388026
C19	H46	1.082169
C20	H47	1.082763
C21	C23	1.387771
C21	C22	1.390654
C22	C24	1.387396
C22	H48	1.082472
C23	C25	1.387387
C23	H49	1.082622
C24	C26	1.388422
C24	H50	1.082376
C25	H51	1.082309
C25	C26	1.387583
C26	H52	1.082007

Solvation input


CPCM Dielectric	-0.02426222Eh
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	-1117.86891551	Eh
Nuclear Repulsion	2256.84018551	Eh
Electronic Energy	-3374.70910102	Eh
One Electron Energy	-6003.77953926	Eh
Two Electron Energy	2629.07043824	Eh
Potential Energy	-2230.68111942	Eh
Kinetic Energy	1112.81220391	Eh
Virial Ratio	2.00454408
Dispersion correction	-0.024666306	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.87118	33.00273	-0.86845
y	-7.19171	6.29113	-0.90058
z	-3.93507	3.53488	-0.40019
μ [Debye]			3.33878

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86891551	Eh
Final Single Point Energy	-1117.89358182
CPCM Dielectric	-0.02426222	Eh
Nuclear Repulsion	2256.84018551	Eh
Dispersion correction	-0.024666306	Eh

Report data

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