Phenothrin_RS_CONF7_octanol

Title:	Phenothrin_RS_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405918
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_CONF7_octanol
O	-1.470711	2.108427	0.859363
O	-2.113456	1.139171	-1.042446
O	3.395289	1.064302	-0.332488
C	-3.528516	-0.934091	0.818932
C	-2.143732	-1.487974	0.681576
C	-2.343477	-0.018702	1.057097
C	-4.299331	-1.311860	2.061536
C	-4.410180	-0.788188	-0.396098
C	-1.575277	-1.919794	-0.612213
C	-1.983614	1.092265	0.157721
C	-1.111922	-3.145896	-0.883010
C	-0.555745	-3.470446	-2.236876
C	-1.099266	-4.293788	0.079545
C	-0.992049	3.236936	0.127984
C	0.247933	2.920446	-0.661278
C	1.242357	2.126244	-0.100461
C	0.416715	3.439244	-1.938973
C	2.381351	1.828856	-0.835687
C	1.577683	3.166924	-2.648620
C	2.559949	2.350980	-2.110220
C	3.123588	0.010804	0.498137
C	3.988835	-0.191232	1.564532
C	2.067275	-0.863880	0.268060
C	3.795273	-1.277804	2.406365
C	1.878249	-1.936593	1.126729
C	2.736274	-2.150077	2.197352
H	-1.812411	-2.069812	1.535038
H	-2.142083	0.200059	2.099214
H	-3.647058	-1.430479	2.927865
H	-4.826853	-2.256395	1.912566
H	-5.043944	-0.551649	2.307289
H	-5.127799	0.023429	-0.260512
H	-4.981719	-1.708244	-0.535270
H	-3.869847	-0.602178	-1.319589
H	-1.545283	-1.190704	-1.413135
H	-0.605133	-2.621781	-2.919147
H	-1.095227	-4.303691	-2.695396
H	0.489775	-3.783475	-2.165044
H	-0.097257	-4.723322	0.159397
H	-1.746196	-5.098113	-0.282180
H	-1.433304	-4.036530	1.082924
H	-0.778521	3.985101	0.892214
H	-1.772556	3.641726	-0.519833
H	1.124937	1.736029	0.903359
H	-0.359718	4.050781	-2.381885
H	1.710081	3.573350	-3.643003
H	3.456217	2.117980	-2.671335
H	4.809343	0.495876	1.730190
H	1.394323	-0.717977	-0.568214
H	4.473450	-1.433879	3.235472
H	1.052280	-2.612935	0.948834
H	2.580914	-2.991032	2.860271

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	1.337145
O1	C14	1.427433
O2	C10	1.208081
O3	C21	1.368801
O3	C18	1.365951
C4	C6	1.516238
C4	C8	1.508283
C4	C5	1.497758
C4	C7	1.510275
C5	H27	1.084761
C5	C9	1.477667
C5	C6	1.529599
C6	C10	1.473983
C6	H28	1.083708
C7	H29	1.090897
C7	H30	1.092070
C7	H31	1.092137
C8	H34	1.086000
C8	H32	1.091825
C8	H33	1.092030
C9	H35	1.083489
C9	C11	1.338415
C11	C13	1.498108
C11	C12	1.499206
C12	H36	1.090030
C12	H38	1.093736
C12	H37	1.093425
C13	H41	1.088362
C13	H40	1.093756
C13	H39	1.093114
C14	H43	1.092114
C14	H42	1.090593
C14	C15	1.503548
C15	C16	1.390738
C15	C17	1.389296
C16	C18	1.387914
C16	H44	1.083379
C17	H45	1.083050
C17	C19	1.387661
C18	C20	1.388865
C19	H46	1.082363
C19	C20	1.385816
C20	H47	1.082791
C21	C23	1.390613
C21	C22	1.388045
C22	C24	1.388088
C22	H48	1.082956
C23	C25	1.386995
C23	H49	1.083285
C24	H50	1.082452
C24	C26	1.387813
C25	C26	1.388530
C25	H51	1.082271
C26	H52	1.082037

Solvation input


CPCM Dielectric	-0.02440309Eh
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	-1117.86693041	Eh
Nuclear Repulsion	2347.00815132	Eh
Electronic Energy	-3464.87508173	Eh
One Electron Energy	-6183.86522584	Eh
Two Electron Energy	2718.99014411	Eh
Potential Energy	-2230.66359909	Eh
Kinetic Energy	1112.79666868	Eh
Virial Ratio	2.00455632
Dispersion correction	-0.027717775	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.62262	18.14487	-0.47776
y	-21.07751	20.61530	-0.46221
z	1.10540	-0.04078	1.06462
μ [Debye]			3.19023

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86693041	Eh
Final Single Point Energy	-1117.89464819
CPCM Dielectric	-0.02440309	Eh
Nuclear Repulsion	2347.00815132	Eh
Dispersion correction	-0.027717775	Eh

Report data

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