Phenothrin_RR_CONF586_octanol

Title:	Phenothrin_RR_CONF586_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461843
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_CONF586_octanol
O	-0.666594	-1.287191	-1.542308
O	-1.326754	-0.005315	0.164369
O	3.536898	1.862828	1.177266
C	-2.411994	-2.823962	1.139880
C	-3.538876	-1.945230	0.715441
C	-2.361290	-2.133184	-0.217018
C	-2.579395	-4.322866	1.086135
C	-1.513446	-2.364464	2.261874
C	-4.874598	-2.484800	0.347958
C	-1.426855	-1.024780	-0.476415
C	-5.701561	-1.935044	-0.545206
C	-7.044134	-2.531161	-0.840007
C	-5.369801	-0.697077	-1.320020
C	0.363212	-0.351412	-1.864868
C	1.493328	-0.393677	-0.874520
C	1.970750	0.785862	-0.318982
C	2.072357	-1.610523	-0.523847
C	3.045510	0.748272	0.561915
C	3.124834	-1.637151	0.377182
C	3.624401	-0.461622	0.917034
C	3.559715	3.075822	0.546582
C	3.284582	4.190492	1.327129
C	3.907626	3.218045	-0.791783
C	3.359066	5.456217	0.764247
C	3.965351	4.489803	-1.344104
C	3.692828	5.612474	-0.573895
H	-3.553905	-0.974080	1.204939
H	-2.516632	-2.792827	-1.063575
H	-1.606344	-4.811227	1.003147
H	-3.182014	-4.649257	0.238243
H	-3.055950	-4.693882	1.996046
H	-1.471833	-1.281874	2.360495
H	-0.493403	-2.730338	2.127813
H	-1.881397	-2.761108	3.210263
H	-5.201054	-3.379599	0.871220
H	-7.846629	-1.821120	-0.622920
H	-7.230524	-3.435914	-0.261186
H	-7.135764	-2.784191	-1.899760
H	-5.373282	-0.900775	-2.394361
H	-4.399706	-0.274422	-1.063369
H	-6.124554	0.076040	-1.153238
H	-0.041664	0.657958	-1.960003
H	0.711493	-0.661543	-2.850334
H	1.496093	1.726371	-0.572888
H	1.705084	-2.535683	-0.950409
H	3.574285	-2.581870	0.654414
H	4.453210	-0.479850	1.613597
H	3.020580	4.064624	2.369846
H	4.137077	2.353459	-1.401845
H	3.147671	6.322815	1.377434
H	4.234576	4.600306	-2.386693
H	3.745297	6.600462	-1.012051

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	1.335284
O1	C14	1.428365
O2	C10	1.208277
O3	C21	1.367347
O3	C18	1.364681
C4	C6	1.523456
C4	C7	1.509180
C4	C8	1.509105
C4	C5	1.490698
C5	C6	1.513775
C5	H27	1.087643
C5	C9	1.486719
C6	C10	1.472758
C6	H28	1.084398
C7	H31	1.092106
C7	H29	1.091884
C7	H30	1.090230
C8	H33	1.091936
C8	H34	1.091859
C8	H32	1.087869
C9	H35	1.086758
C9	C11	1.335605
C11	C13	1.497653
C11	C12	1.498254
C12	H38	1.093388
C12	H37	1.090116
C12	H36	1.093290
C13	H40	1.088849
C13	H39	1.093487
C13	H41	1.093242
C14	C15	1.503242
C14	H42	1.091697
C14	H43	1.090240
C15	C16	1.388476
C15	C17	1.392466
C16	H44	1.083663
C16	C18	1.390144
C17	H45	1.082943
C17	C19	1.385738
C18	C20	1.387468
C19	H46	1.082293
C19	C20	1.386678
C20	H47	1.082800
C21	C22	1.388323
C21	C23	1.390140
C22	C24	1.387243
C22	H48	1.082958
C23	C25	1.387717
C23	H49	1.082743
C24	H50	1.082441
C24	C26	1.387962
C25	H51	1.082444
C25	C26	1.388481
C26	H52	1.082060

Solvation input


CPCM Dielectric	-0.02499709Eh
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	-1117.86889964	Eh
Nuclear Repulsion	2198.36508216	Eh
Electronic Energy	-3316.23398180	Eh
One Electron Energy	-5886.64393157	Eh
Two Electron Energy	2570.40994977	Eh
Potential Energy	-2230.67491457	Eh
Kinetic Energy	1112.80601493	Eh
Virial Ratio	2.00454966
Dispersion correction	-0.024100300	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.04500	28.78178	-0.26322
y	-16.23026	15.53641	-0.69385
z	-0.56668	-0.47890	-1.04558
μ [Debye]			3.25901

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86889964	Eh
Final Single Point Energy	-1117.89299994
CPCM Dielectric	-0.02499709	Eh
Nuclear Repulsion	2198.36508216	Eh
Dispersion correction	-0.024100300	Eh

Report data

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