Phenothrin_RR_CONF336_octanol

Title:	Phenothrin_RR_CONF336_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410581
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_CONF336_octanol
O	-0.000100	-2.504866	-1.199597
O	-1.081508	-0.550665	-1.234702
O	3.630740	2.173813	-0.831295
C	-2.710828	-2.110644	1.012794
C	-3.534724	-1.912940	-0.226319
C	-2.151661	-2.502102	-0.346371
C	-3.047620	-3.251132	1.940561
C	-2.185017	-0.893864	1.733352
C	-4.708935	-2.762265	-0.536215
C	-1.059797	-1.727775	-0.966117
C	-5.984436	-2.364414	-0.526145
C	-7.092187	-3.314109	-0.870825
C	-6.430712	-0.979644	-0.170033
C	1.161460	-1.884829	-1.747968
C	1.860163	-0.989637	-0.763078
C	2.380780	0.222458	-1.195555
C	2.022550	-1.370839	0.565769
C	3.083475	1.033478	-0.315537
C	2.709233	-0.542465	1.440633
C	3.252022	0.660009	1.011231
C	3.630814	3.329001	-0.097839
C	4.776115	4.111140	-0.146485
C	2.516799	3.746113	0.621462
C	4.804543	5.323353	0.528479
C	2.564098	4.954949	1.300719
C	3.703658	5.747645	1.259550
H	-3.608297	-0.877466	-0.544731
H	-2.093142	-3.572224	-0.517099
H	-3.857641	-2.966729	2.615726
H	-2.184238	-3.515883	2.554138
H	-3.361608	-4.149602	1.410079
H	-2.039724	-0.035882	1.079896
H	-1.232972	-1.106537	2.224716
H	-2.892822	-0.592929	2.508500
H	-4.501253	-3.797968	-0.791078
H	-7.670701	-2.950940	-1.724804
H	-7.797956	-3.412520	-0.041311
H	-6.721572	-4.309523	-1.116362
H	-7.099256	-1.006320	0.694991
H	-7.004837	-0.532580	-0.986202
H	-5.611334	-0.304368	0.071148
H	0.915200	-1.341213	-2.662634
H	1.808954	-2.717354	-2.025733
H	2.245254	0.541026	-2.222755
H	1.620448	-2.310335	0.923567
H	2.837454	-0.840548	2.473203
H	3.800730	1.286630	1.703045
H	5.635143	3.774296	-0.713410
H	1.617356	3.143531	0.649904
H	5.698053	5.932929	0.487066
H	1.696860	5.280465	1.860813
H	3.731232	6.690456	1.789769

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	1.426316
O1	C10	1.334669
O2	C10	1.207558
O3	C21	1.368363
O3	C18	1.365968
C4	C8	1.508720
C4	C5	1.501097
C4	C7	1.508275
C4	C6	1.520933
C5	H27	1.085820
C5	C6	1.508107
C5	C9	1.481945
C6	H28	1.085234
C6	C10	1.475071
C7	H30	1.091787
C7	H29	1.092184
C7	H31	1.089609
C8	H32	1.088232
C8	H33	1.092272
C8	H34	1.091973
C9	C11	1.336147
C9	H35	1.086631
C11	C12	1.499279
C11	C13	1.497854
C12	H36	1.093549
C12	H38	1.090180
C12	H37	1.093567
C13	H41	1.088828
C13	H40	1.093443
C13	H39	1.093585
C14	C15	1.503184
C14	H42	1.092143
C14	H43	1.090642
C15	C16	1.388255
C15	C17	1.391948
C16	C18	1.387792
C16	H44	1.083971
C17	C19	1.386767
C17	H45	1.082755
C18	C20	1.388597
C19	C20	1.387426
C19	H46	1.082356
C20	H47	1.082747
C21	C23	1.390110
C21	C22	1.387740
C22	C24	1.387748
C22	H48	1.082957
C23	C25	1.387412
C23	H49	1.083010
C24	H50	1.082432
C24	C26	1.387961
C25	C26	1.388762
C25	H51	1.082482
C26	H52	1.082028

Solvation input


CPCM Dielectric	-0.02585247Eh
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	-1117.87019780	Eh
Nuclear Repulsion	2174.37268480	Eh
Electronic Energy	-3292.24288260	Eh
One Electron Energy	-5838.57137426	Eh
Two Electron Energy	2546.32849167	Eh
Potential Energy	-2230.67374762	Eh
Kinetic Energy	1112.80354983	Eh
Virial Ratio	2.00455305
Dispersion correction	-0.023694771	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.74278	33.41257	-0.33021
y	-13.02397	12.25471	-0.76926
z	9.07731	-8.14692	0.93040
μ [Debye]			3.18125

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8701978	Eh
Final Single Point Energy	-1117.89389257
CPCM Dielectric	-0.02585247	Eh
Nuclear Repulsion	2174.3726848	Eh
Dispersion correction	-0.023694771	Eh

Report data

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