Phenothrin_RR_CONF296_octanol

Title:	Phenothrin_RR_CONF296_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417405
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_CONF296_octanol
O	0.143360	-2.817554	0.498407
O	0.251732	-2.773891	-1.728843
O	1.841419	1.890522	1.272860
C	-2.873775	-3.174563	0.177388
C	-2.559634	-1.740521	0.431456
C	-1.855149	-2.471068	-0.705860
C	-4.167840	-3.527167	-0.517788
C	-2.454290	-4.215934	1.186694
C	-3.512526	-0.640823	0.133439
C	-0.400812	-2.705569	-0.712512
C	-3.159332	0.621848	-0.123020
C	-4.185236	1.688455	-0.355072
C	-1.733083	1.079315	-0.180880
C	1.565548	-2.906398	0.579279
C	2.220929	-1.585176	0.291679
C	1.725514	-0.423152	0.877458
C	3.325835	-1.511762	-0.545227
C	2.342365	0.791309	0.629400
C	3.947016	-0.290547	-0.772475
C	3.464224	0.868640	-0.188241
C	1.610687	3.047504	0.584660
C	1.669651	4.226270	1.317833
C	1.277729	3.071446	-0.764708
C	1.394133	5.433936	0.695015
C	1.014060	4.289611	-1.375588
C	1.070812	5.474113	-0.654790
H	-1.924442	-1.567510	1.296065
H	-2.216422	-2.237903	-1.701199
H	-4.990338	-3.576445	0.199111
H	-4.089092	-4.505838	-0.995158
H	-4.442014	-2.807903	-1.289545
H	-2.181361	-5.153624	0.698220
H	-3.291704	-4.429352	1.854333
H	-1.619999	-3.904935	1.810346
H	-4.570835	-0.884493	0.166460
H	-5.203333	1.310712	-0.259059
H	-4.078791	2.123925	-1.352222
H	-4.063026	2.511752	0.354061
H	-1.027921	0.259626	-0.312356
H	-1.456214	1.610034	0.734536
H	-1.585510	1.782968	-1.002839
H	1.948859	-3.687440	-0.079818
H	1.761880	-3.215322	1.606416
H	0.862902	-0.453067	1.532932
H	3.704531	-2.408291	-1.020280
H	4.814063	-0.238739	-1.418060
H	3.954486	1.817215	-0.368243
H	1.925397	4.192905	2.369674
H	1.217015	2.157089	-1.340970
H	1.440527	6.349409	1.270727
H	0.757595	4.305732	-2.427108
H	0.863146	6.418869	-1.139573

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	1.332287
O1	C14	1.427253
O2	C10	1.209715
O3	C21	1.365820
O3	C18	1.368670
C4	C5	1.489870
C4	C8	1.509675
C4	C7	1.510696
C4	C6	1.520734
C5	C9	1.485312
C5	H27	1.086715
C5	C6	1.524298
C6	H28	1.084243
C6	C10	1.473136
C7	H31	1.090010
C7	H30	1.091733
C7	H29	1.092188
C8	H32	1.091952
C8	H33	1.092040
C8	H34	1.087062
C9	C11	1.335985
C9	H35	1.086501
C11	C13	1.498936
C11	C12	1.497991
C12	H37	1.093285
C12	H36	1.090151
C12	H38	1.093445
C13	H41	1.092027
C13	H39	1.089233
C13	H40	1.093758
C14	C15	1.502620
C14	H43	1.090409
C14	H42	1.091496
C15	C16	1.392434
C15	C17	1.388027
C16	C18	1.384541
C16	H44	1.083808
C17	H45	1.082982
C17	C19	1.388839
C18	C20	1.390354
C19	H46	1.082236
C19	C20	1.384966
C20	H47	1.082844
C21	C22	1.389427
C21	C23	1.390046
C22	H48	1.083000
C22	C24	1.386459
C23	H49	1.082503
C23	C25	1.388028
C24	H50	1.082445
C24	C26	1.388569
C25	C26	1.387738
C25	H51	1.082464
C26	H52	1.081991

Solvation input


CPCM Dielectric	-0.02551761Eh
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	-1117.86655849	Eh
Nuclear Repulsion	2303.19777277	Eh
Electronic Energy	-3421.06433126	Eh
One Electron Energy	-6095.83616978	Eh
Two Electron Energy	2674.77183852	Eh
Potential Energy	-2230.67813996	Eh
Kinetic Energy	1112.81158147	Eh
Virial Ratio	2.00454253
Dispersion correction	-0.027487657	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.62042	22.30323	-0.31719
y	-4.12011	4.35666	0.23655
z	-0.75959	1.38942	0.62983
μ [Debye]			1.89061

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86655849	Eh
Final Single Point Energy	-1117.89404615
CPCM Dielectric	-0.02551761	Eh
Nuclear Repulsion	2303.19777277	Eh
Dispersion correction	-0.027487657	Eh

Report data

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