Phenothrin_RS_CONF2_octanol

Title:	Phenothrin_RS_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410195
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_CONF2_octanol
O	-2.045643	1.423202	-1.679819
O	-1.016335	-0.518562	-1.284099
O	3.522766	1.014613	-0.305989
C	-3.730671	-1.567703	-0.244649
C	-3.206786	-0.770545	0.900110
C	-3.255794	-0.153687	-0.505993
C	-5.230274	-1.742748	-0.323275
C	-2.982097	-2.771242	-0.763174
C	-1.927046	-1.074214	1.586711
C	-1.994129	0.182940	-1.183459
C	-1.279226	-0.217799	2.382311
C	-0.037317	-0.614776	3.119942
C	-1.730239	1.191055	2.616262
C	-0.860082	1.946503	-2.290024
C	0.205751	2.222524	-1.267820
C	1.396667	1.511976	-1.293340
C	-0.011203	3.163369	-0.263165
C	2.345888	1.716612	-0.301801
C	0.955856	3.379933	0.705817
C	2.136397	2.647524	0.702178
C	3.485069	-0.351275	-0.278551
C	4.622624	-1.009872	-0.730636
C	2.399278	-1.073462	0.204725
C	4.673308	-2.394780	-0.692299
C	2.463370	-2.460168	0.227691
C	3.594339	-3.128976	-0.217198
H	-3.967971	-0.342850	1.546689
H	-4.038466	0.582499	-0.648651
H	-5.764973	-0.872146	0.059399
H	-5.547317	-2.608451	0.261978
H	-5.552432	-1.903179	-1.354213
H	-3.311609	-3.660586	-0.221628
H	-1.903132	-2.707796	-0.661230
H	-3.204155	-2.933558	-1.819664
H	-1.522441	-2.074932	1.468633
H	-0.171969	-0.498804	4.199149
H	0.805555	0.025340	2.846355
H	0.246580	-1.649718	2.928510
H	-2.543198	1.500883	1.961669
H	-0.901149	1.886814	2.466945
H	-2.062261	1.326988	3.649674
H	-1.187700	2.867574	-2.771264
H	-0.496308	1.273658	-3.068969
H	1.572639	0.778733	-2.071643
H	-0.935901	3.727110	-0.235788
H	0.786250	4.113333	1.483460
H	2.884940	2.798217	1.469857
H	5.461831	-0.437988	-1.107016
H	1.506564	-0.576458	0.561171
H	5.561953	-2.901648	-1.046186
H	1.614816	-3.017444	0.604132
H	3.635185	-4.209905	-0.194530

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	1.336891
O1	C14	1.432393
O2	C10	1.207607
O3	C18	1.370351
O3	C21	1.366684
C4	C5	1.490097
C4	C8	1.509217
C4	C7	1.511831
C4	C6	1.514348
C5	H27	1.086458
C5	C9	1.483702
C5	C6	1.536243
C6	C10	1.471080
C6	H28	1.083926
C7	H31	1.091951
C7	H30	1.092007
C7	H29	1.091004
C8	H33	1.085626
C8	H34	1.091708
C8	H32	1.092146
C9	H35	1.085856
C9	C11	1.336449
C11	C13	1.497670
C11	C12	1.498008
C12	H38	1.090114
C12	H36	1.093741
C12	H37	1.093175
C13	H40	1.092596
C13	H39	1.088755
C13	H41	1.093918
C14	H43	1.091699
C14	H42	1.089632
C14	C15	1.502361
C15	C17	1.393409
C15	C16	1.387015
C16	C18	1.387821
C16	H44	1.083682
C17	C19	1.386012
C17	H45	1.083337
C18	C20	1.385084
C19	C20	1.389285
C19	H46	1.082299
C20	H47	1.082754
C21	C22	1.390022
C21	C23	1.390702
C22	H48	1.083043
C22	C24	1.386365
C23	C25	1.388376
C23	H49	1.082130
C24	H50	1.082516
C24	C26	1.388862
C25	H51	1.082732
C25	C26	1.387199
C26	H52	1.081938

Solvation input


CPCM Dielectric	-0.02522996Eh
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	-1117.86550281	Eh
Nuclear Repulsion	2374.97060832	Eh
Electronic Energy	-3492.83611113	Eh
One Electron Energy	-6240.30142026	Eh
Two Electron Energy	2747.46530913	Eh
Potential Energy	-2230.67704001	Eh
Kinetic Energy	1112.81153720	Eh
Virial Ratio	2.00454162
Dispersion correction	-0.029738136	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.73046	17.46900	-1.26146
y	-9.22370	9.75018	0.52648
z	10.79401	-10.43046	0.36355
μ [Debye]			3.59522

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86550281	Eh
Final Single Point Energy	-1117.89524095
CPCM Dielectric	-0.02522996	Eh
Nuclear Repulsion	2374.97060832	Eh
Dispersion correction	-0.029738136	Eh

Report data

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