Phenothrin_RR_CONF209_octanol

Title:	Phenothrin_RR_CONF209_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410618
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_CONF209_octanol
O	0.202241	-2.746662	0.625605
O	-0.407690	-2.052523	-1.409455
O	2.615951	1.586034	1.316215
C	-2.419981	-0.408613	0.427219
C	-3.144263	-1.461846	-0.360728
C	-1.917814	-1.843496	0.439070
C	-2.999788	0.094427	1.727018
C	-1.667131	0.659556	-0.327688
C	-4.459615	-1.999062	0.036420
C	-0.662799	-2.210192	-0.239943
C	-5.468618	-2.255099	-0.801325
C	-6.765079	-2.814060	-0.301432
C	-5.384990	-2.009012	-2.285489
C	1.525212	-3.001922	0.160511
C	2.292068	-1.734638	-0.100965
C	2.093057	-0.610820	0.694090
C	3.227194	-1.687883	-1.127316
C	2.824759	0.542814	0.458347
C	3.964038	-0.531771	-1.344389
C	3.771756	0.593138	-0.557708
C	2.552858	2.871439	0.859009
C	1.974235	3.209017	-0.359130
C	3.041430	3.856436	1.707274
C	1.898240	4.546444	-0.723124
C	2.947277	5.188855	1.334495
C	2.381077	5.540873	0.116725
H	-2.974278	-1.402210	-1.431240
H	-2.092272	-2.371682	1.370585
H	-3.742795	0.872976	1.540792
H	-2.214453	0.530382	2.348014
H	-3.479547	-0.688461	2.313098
H	-0.812148	1.019791	0.249935
H	-2.323967	1.514107	-0.503672
H	-1.301461	0.328529	-1.297659
H	-4.602668	-2.209948	1.092102
H	-7.600185	-2.150637	-0.542948
H	-6.760205	-2.968753	0.777792
H	-6.988365	-3.772785	-0.778011
H	-4.588433	-2.590582	-2.754364
H	-5.192300	-0.959807	-2.517756
H	-6.315136	-2.281185	-2.784327
H	1.514394	-3.639637	-0.726321
H	1.994019	-3.569324	0.965879
H	1.372656	-0.617717	1.503591
H	3.378368	-2.552648	-1.761674
H	4.695758	-0.501900	-2.141562
H	4.354234	1.488355	-0.735608
H	1.579514	2.447389	-1.020112
H	3.486713	3.578450	2.654564
H	1.447079	4.809456	-1.671423
H	3.327114	5.953760	1.999564
H	2.313340	6.580973	-0.173774

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	1.425385
O1	C10	1.336139
O2	C10	1.207352
O3	C21	1.365754
O3	C18	1.366692
C4	C6	1.520264
C4	C7	1.509537
C4	C5	1.501581
C4	C8	1.509189
C5	C6	1.513113
C5	H27	1.085563
C5	C9	1.475289
C6	C10	1.473291
C6	H28	1.084959
C7	H30	1.091991
C7	H29	1.092190
C7	H31	1.089299
C8	H32	1.092892
C8	H33	1.092090
C8	H34	1.088181
C9	H35	1.086003
C9	C11	1.336211
C11	C13	1.506750
C11	C12	1.497712
C12	H36	1.093555
C12	H37	1.090265
C12	H38	1.093681
C13	H39	1.092049
C13	H41	1.089995
C13	H40	1.091746
C14	C15	1.504143
C14	H43	1.091028
C14	H42	1.092368
C15	C16	1.390929
C15	C17	1.389260
C16	C18	1.386302
C16	H44	1.083659
C17	H45	1.083089
C17	C19	1.388040
C18	C20	1.389857
C19	C20	1.386095
C19	H46	1.082493
C20	H47	1.082748
C21	C23	1.388696
C21	C22	1.390189
C22	C24	1.388156
C22	H48	1.082949
C23	H49	1.083010
C23	C25	1.386784
C24	H50	1.082586
C24	C26	1.388296
C25	H51	1.082438
C25	C26	1.388331
C26	H52	1.082029

Solvation input


CPCM Dielectric	-0.02552610Eh
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	-1117.86904072	Eh
Nuclear Repulsion	2235.11745563	Eh
Electronic Energy	-3352.98649635	Eh
One Electron Energy	-5959.98321060	Eh
Two Electron Energy	2606.99671424	Eh
Potential Energy	-2230.66570487	Eh
Kinetic Energy	1112.79666415	Eh
Virial Ratio	2.00455822
Dispersion correction	-0.024723854	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.68134	29.52520	-0.15614
y	-2.99728	3.15033	0.15305
z	-3.60229	3.89415	0.29186
μ [Debye]			0.92694

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86904072	Eh
Final Single Point Energy	-1117.89376458
CPCM Dielectric	-0.0255261	Eh
Nuclear Repulsion	2235.11745563	Eh
Dispersion correction	-0.024723854	Eh

Report data

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