Phenothrin_RR_CONF83_octanol

Title:	Phenothrin_RR_CONF83_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417294
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_CONF83_octanol
O	0.697914	-2.412403	-0.638754
O	-0.200379	-2.368022	1.412151
O	2.860510	2.046980	0.526490
C	-2.879999	-2.363962	-0.253330
C	-2.582064	-0.991558	0.271301
C	-1.511885	-1.749035	-0.493384
C	-3.751310	-2.520916	-1.476199
C	-3.052211	-3.490242	0.736084
C	-3.166825	0.229114	-0.317003
C	-0.305444	-2.207696	0.219858
C	-3.743162	1.234880	0.349959
C	-4.323738	2.407778	-0.382123
C	-3.875694	1.310911	1.840481
C	1.984298	-2.767703	-0.141285
C	2.897370	-1.574407	-0.051582
C	2.407607	-0.296478	0.189252
C	4.268519	-1.769010	-0.189866
C	3.287502	0.775853	0.269467
C	5.137731	-0.694339	-0.081911
C	4.655533	0.586848	0.137669
C	1.634308	2.463719	0.080385
C	0.831246	3.159939	0.971404
C	1.224338	2.254266	-1.231378
C	-0.393096	3.654715	0.542958
C	-0.006483	2.743573	-1.642087
C	-0.818446	3.446122	-0.761224
H	-2.410545	-0.960835	1.341775
H	-1.332265	-1.427088	-1.513461
H	-3.566495	-1.761078	-2.234438
H	-4.807122	-2.465921	-1.202248
H	-3.582454	-3.493893	-1.941954
H	-4.109689	-3.597520	0.986271
H	-2.514004	-3.330435	1.667707
H	-2.719241	-4.440071	0.311891
H	-3.125894	0.303592	-1.399990
H	-3.915255	3.350601	-0.008986
H	-5.405609	2.463185	-0.230650
H	-4.139626	2.359913	-1.455461
H	-4.915744	1.491114	2.124916
H	-3.300406	2.154584	2.232771
H	-3.544696	0.414949	2.362002
H	2.389476	-3.492195	-0.848076
H	1.906240	-3.265983	0.827078
H	1.347527	-0.117681	0.314325
H	4.657199	-2.760764	-0.387310
H	6.203217	-0.850432	-0.190880
H	5.330062	1.431150	0.203578
H	1.164887	3.316484	1.989696
H	1.856224	1.719049	-1.929360
H	-1.018483	4.200041	1.238367
H	-0.327366	2.581038	-2.662984
H	-1.772894	3.832833	-1.092073

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	1.424253
O1	C10	1.336356
O2	C10	1.207603
O3	C18	1.365338
O3	C21	1.369764
C4	C5	1.499165
C4	C8	1.509008
C4	C6	1.519045
C4	C7	1.509711
C5	C9	1.475834
C5	H27	1.084563
C5	C6	1.517827
C6	H28	1.084652
C6	C10	1.474647
C7	H29	1.089237
C7	H30	1.092160
C7	H31	1.091844
C8	H32	1.091953
C8	H34	1.092238
C8	H33	1.087716
C9	C11	1.337374
C9	H35	1.086316
C11	C13	1.498333
C11	C12	1.499567
C12	H36	1.093163
C12	H37	1.093828
C12	H38	1.090065
C13	H41	1.088252
C13	H39	1.093197
C13	H40	1.093907
C14	H42	1.090235
C14	H43	1.091835
C14	C15	1.505225
C15	C16	1.389594
C15	C17	1.391777
C16	H44	1.082304
C16	C18	1.389440
C17	C19	1.386399
C17	H45	1.083343
C18	C20	1.387300
C19	H46	1.082358
C19	C20	1.386424
C20	H47	1.082672
C21	C23	1.390204
C21	C22	1.386920
C22	H48	1.082932
C22	C24	1.388302
C23	C25	1.386731
C23	H49	1.083012
C24	C26	1.387561
C24	H50	1.082628
C25	C26	1.388805
C25	H51	1.082411
C26	H52	1.081655

Solvation input


CPCM Dielectric	-0.02618936Eh
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	-1117.86967354	Eh
Nuclear Repulsion	2319.52091550	Eh
Electronic Energy	-3437.39058904	Eh
One Electron Energy	-6128.71909615	Eh
Two Electron Energy	2691.32850711	Eh
Potential Energy	-2230.66585993	Eh
Kinetic Energy	1112.79618639	Eh
Virial Ratio	2.00455922
Dispersion correction	-0.026770693	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.42420	28.78749	-0.63671
y	-2.24457	2.09531	-0.14926
z	-1.54755	0.44610	-1.10145
μ [Debye]			3.25594

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86967354	Eh
Final Single Point Energy	-1117.89644424
CPCM Dielectric	-0.02618936	Eh
Nuclear Repulsion	2319.5209155	Eh
Dispersion correction	-0.026770693	Eh

Report data

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