Phenothrin_RR_CONF628_octanol

Title:	Phenothrin_RR_CONF628_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461855
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_RR_CONF628_octanol
O	0.541668	-1.944459	-1.427619
O	0.038955	-2.895275	0.531177
O	2.387513	2.144208	0.998847
C	-2.903856	-2.631974	-0.602778
C	-2.638281	-1.546551	0.395743
C	-1.657842	-1.776739	-0.742567
C	-3.956313	-2.428212	-1.665873
C	-2.801411	-4.065672	-0.144048
C	-3.397674	-0.281760	0.431167
C	-0.304157	-2.277742	-0.448011
C	-3.855656	0.343751	1.520671
C	-4.591558	1.644888	1.402430
C	-3.685604	-0.148189	2.926247
C	1.924069	-2.228665	-1.236423
C	2.561479	-1.313575	-0.225894
C	2.149903	0.011961	-0.116314
C	3.592840	-1.786259	0.575807
C	2.775214	0.851422	0.796058
C	4.213828	-0.934573	1.478717
C	3.812620	0.385656	1.594822
C	1.808781	2.864188	-0.012771
C	2.424309	2.997145	-1.251470
C	0.617035	3.517927	0.261822
C	1.830897	3.793352	-2.219762
C	0.040029	4.321263	-0.712540
C	0.640745	4.459410	-1.955645
H	-2.285044	-1.910887	1.354302
H	-1.695276	-1.055248	-1.551504
H	-3.784665	-3.104256	-2.505866
H	-3.970532	-1.414175	-2.063542
H	-4.950349	-2.642226	-1.267223
H	-2.126649	-4.200209	0.698496
H	-2.462944	-4.714614	-0.954741
H	-3.786110	-4.419561	0.168066
H	-3.584231	0.187737	-0.530514
H	-4.099866	2.428903	1.985198
H	-5.607359	1.559875	1.798275
H	-4.661301	1.988857	0.370289
H	-4.636317	-0.107585	3.462906
H	-2.994094	0.492988	3.479275
H	-3.315020	-1.168865	2.994783
H	2.373334	-2.077228	-2.219011
H	2.077950	-3.275079	-0.964885
H	1.339649	0.384081	-0.731387
H	3.907065	-2.820019	0.500416
H	5.016967	-1.303618	2.103341
H	4.290705	1.051023	2.302628
H	3.359948	2.492604	-1.459608
H	0.149955	3.404955	1.232260
H	2.309931	3.900038	-3.184518
H	-0.887189	4.836183	-0.496146
H	0.187492	5.084881	-2.713480

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	1.424206
O1	C10	1.336461
O2	C10	1.207428
O3	C18	1.364819
O3	C21	1.369917
C4	C8	1.508780
C4	C5	1.498572
C4	C6	1.517735
C4	C7	1.509754
C5	H27	1.084598
C5	C6	1.519867
C5	C9	1.475679
C6	C10	1.473170
C6	H28	1.084587
C7	H29	1.091827
C7	H30	1.089318
C7	H31	1.092168
C8	H34	1.091918
C8	H32	1.087789
C8	H33	1.092204
C9	C11	1.337173
C9	H35	1.086306
C11	C13	1.498855
C11	C12	1.499497
C12	H38	1.090181
C12	H36	1.093645
C12	H37	1.093514
C13	H41	1.088030
C13	H40	1.093222
C13	H39	1.092477
C14	H43	1.091968
C14	C15	1.504942
C14	H42	1.090986
C15	C16	1.392282
C15	C17	1.389194
C16	C18	1.388572
C16	H44	1.083190
C17	H45	1.083089
C17	C19	1.387891
C18	C20	1.389667
C19	H46	1.082304
C19	C20	1.384721
C20	H47	1.082713
C21	C23	1.386735
C21	C22	1.389578
C22	H48	1.083191
C22	C24	1.386965
C23	C25	1.388404
C23	H49	1.082902
C24	H50	1.082409
C24	C26	1.389191
C25	C26	1.387535
C25	H51	1.082452
C26	H52	1.082112

Solvation input


CPCM Dielectric	-0.02647127Eh
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	-1117.87053212	Eh
Nuclear Repulsion	2263.12414606	Eh
Electronic Energy	-3380.99467817	Eh
One Electron Energy	-6016.10188339	Eh
Two Electron Energy	2635.10720521	Eh
Potential Energy	-2230.67104085	Eh
Kinetic Energy	1112.80050873	Eh
Virial Ratio	2.00455609
Dispersion correction	-0.023572407	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.98689	27.49632	-0.49056
y	-5.74681	6.13289	0.38608
z	1.41489	-2.54935	-1.13446
μ [Debye]			3.29131

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.87053212	Eh
Final Single Point Energy	-1117.89410453
CPCM Dielectric	-0.02647127	Eh
Nuclear Repulsion	2263.12414606	Eh
Dispersion correction	-0.023572407	Eh

Report data

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