Phenothrin_RS_CONF62_octanol

Title:	Phenothrin_RS_CONF62_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462294
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_RS_CONF62_octanol
O	-1.301367	1.421453	-1.142267
O	-1.336499	1.288002	1.087796
O	3.726910	0.738031	-0.614729
C	-1.513638	-1.793931	0.499411
C	-2.936814	-1.364468	0.676096
C	-2.020311	-0.583015	-0.265811
C	-1.262467	-3.018089	-0.347698
C	-0.517900	-1.645938	1.622475
C	-3.466271	-0.810414	1.936730
C	-1.532528	0.779318	0.010647
C	-4.637383	-1.130288	2.500207
C	-5.054266	-0.495778	3.793987
C	-5.634115	-2.103349	1.946136
C	-0.785948	2.743569	-1.100307
C	0.719644	2.795832	-1.071307
C	1.504455	1.667716	-0.866918
C	1.326748	4.034365	-1.260119
C	2.890550	1.787269	-0.855737
C	2.707958	4.139055	-1.244543
C	3.500157	3.019059	-1.047642
C	3.311747	-0.557306	-0.778005
C	2.830821	-1.016731	-1.998131
C	3.459440	-1.419239	0.298220
C	2.495972	-2.356233	-2.131222
C	3.131688	-2.760097	0.148063
C	2.646563	-3.232104	-1.063041
H	-3.647440	-1.961501	0.115570
H	-2.205700	-0.761761	-1.318419
H	-1.989420	-3.114651	-1.155524
H	-1.319515	-3.923836	0.259883
H	-0.267936	-2.982923	-0.797562
H	-0.521770	-2.552707	2.230835
H	-0.714150	-0.809963	2.287510
H	0.492806	-1.525618	1.226460
H	-2.849969	-0.088916	2.458234
H	-5.177256	-1.247368	4.578795
H	-6.021621	0.004109	3.692815
H	-4.331644	0.240678	4.145991
H	-5.277884	-2.664611	1.084696
H	-6.551303	-1.587250	1.648926
H	-5.925636	-2.827446	2.711056
H	-1.200693	3.299849	-0.256599
H	-1.148932	3.222056	-2.010704
H	1.052754	0.695782	-0.719992
H	0.718499	4.915963	-1.424389
H	3.177460	5.102261	-1.397365
H	4.580029	3.096737	-1.039241
H	2.724623	-0.340923	-2.837894
H	3.836963	-1.044797	1.241521
H	2.121376	-2.717691	-3.080227
H	3.251403	-3.434144	0.986423
H	2.387507	-4.276696	-1.175947

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	1.339770
O1	C14	1.419651
O2	C10	1.207243
O3	C21	1.370006
O3	C18	1.363262
C4	C7	1.509716
C4	C5	1.497026
C4	C6	1.519408
C4	C8	1.508201
C5	H27	1.084263
C5	C9	1.475296
C5	C6	1.528998
C6	C10	1.473198
C6	H28	1.083653
C7	H30	1.092148
C7	H29	1.091040
C7	H31	1.092111
C8	H32	1.091946
C8	H34	1.092168
C8	H33	1.086112
C9	C11	1.338405
C9	H35	1.082753
C11	C13	1.499105
C11	C12	1.500087
C12	H38	1.090164
C12	H37	1.093571
C12	H36	1.093589
C13	H39	1.088115
C13	H40	1.093584
C13	H41	1.092888
C14	H42	1.092385
C14	H43	1.090656
C14	C15	1.506778
C15	C17	1.392189
C15	C16	1.389370
C16	C18	1.391286
C16	H44	1.081793
C17	C19	1.385259
C17	H45	1.083590
C18	C20	1.387716
C19	C20	1.385908
C19	H46	1.082383
C20	H47	1.082695
C21	C22	1.389629
C21	C23	1.386723
C22	C24	1.387120
C22	H48	1.083142
C23	C25	1.388477
C23	H49	1.082842
C24	C26	1.389546
C24	H50	1.082398
C25	H51	1.082367
C25	C26	1.387411
C26	H52	1.082141

Solvation input


CPCM Dielectric	-0.02500745Eh
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	-1117.86683656	Eh
Nuclear Repulsion	2299.62273680	Eh
Electronic Energy	-3417.48957336	Eh
One Electron Energy	-6088.98518489	Eh
Two Electron Energy	2671.49561153	Eh
Potential Energy	-2230.65404648	Eh
Kinetic Energy	1112.78720992	Eh
Virial Ratio	2.00456478
Dispersion correction	-0.026640129	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.70390	22.94577	-0.75813
y	-16.01558	15.17447	-0.84111
z	11.17946	-12.12198	-0.94252
μ [Debye]			3.74480

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86683656	Eh
Final Single Point Energy	-1117.89347669
CPCM Dielectric	-0.02500745	Eh
Nuclear Repulsion	2299.6227368	Eh
Dispersion correction	-0.026640129	Eh

Report data

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