Phenothrin_RR_CONF1171_octanol

Title:	Phenothrin_RR_CONF1171_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461687
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_CONF1171_octanol
O	-0.252089	-1.485832	0.378871
O	-1.044886	-3.535237	-0.011967
O	2.371898	2.633120	-0.513486
C	-3.551839	-1.856338	-0.943888
C	-3.819437	-2.462987	0.401483
C	-2.547057	-1.676196	0.183916
C	-4.310171	-0.616773	-1.351964
C	-3.251554	-2.774608	-2.102590
C	-4.847284	-1.918725	1.318651
C	-1.237654	-2.355600	0.168041
C	-5.970079	-2.537646	1.695507
C	-6.931869	-1.882548	2.640538
C	-6.379548	-3.901192	1.230414
C	1.093019	-1.967311	0.332066
C	2.004057	-0.801589	0.581118
C	1.812645	0.399254	-0.095255
C	3.070285	-0.927158	1.462892
C	2.667905	1.466559	0.131003
C	3.927190	0.144812	1.672793
C	3.731395	1.350556	1.019615
C	3.371685	3.475090	-0.918920
C	3.191699	4.831779	-0.691828
C	4.496685	3.010841	-1.590071
C	4.145635	5.732603	-1.144332
C	5.447162	3.921902	-2.027044
C	5.278663	5.282880	-1.807470
H	-3.678885	-3.538951	0.436188
H	-2.524530	-0.678654	0.609903
H	-3.776723	-0.081569	-2.140174
H	-4.460569	0.078624	-0.526784
H	-5.294618	-0.882752	-1.743103
H	-2.572961	-2.302170	-2.816284
H	-4.177292	-3.002791	-2.635071
H	-2.812743	-3.722401	-1.798682
H	-4.662125	-0.921893	1.709245
H	-6.590360	-0.898090	2.960825
H	-7.082541	-2.493173	3.535059
H	-7.916472	-1.764179	2.180092
H	-5.699911	-4.338141	0.500728
H	-7.372613	-3.865304	0.774601
H	-6.455017	-4.593158	2.073836
H	1.292175	-2.408786	-0.648551
H	1.249413	-2.742839	1.084906
H	0.995571	0.518445	-0.796999
H	3.228341	-1.857675	1.993727
H	4.751035	0.047142	2.367834
H	4.394115	2.184856	1.211242
H	2.308450	5.178434	-0.169844
H	4.631961	1.952769	-1.777724
H	4.002497	6.791012	-0.968421
H	6.323593	3.561448	-2.550178
H	6.023456	5.986913	-2.154470

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	1.429450
O1	C10	1.331272
O2	C10	1.208762
O3	C21	1.368526
O3	C18	1.365229
C4	C6	1.521177
C4	C7	1.509343
C4	C8	1.508636
C4	C5	1.499885
C5	H27	1.085660
C5	C6	1.511730
C5	C9	1.481178
C6	H28	1.084925
C6	C10	1.475255
C7	H29	1.091918
C7	H30	1.089550
C7	H31	1.092186
C8	H32	1.092266
C8	H34	1.087762
C8	H33	1.092060
C9	H35	1.086518
C9	C11	1.336320
C11	C13	1.497743
C11	C12	1.499092
C12	H36	1.090124
C12	H38	1.093373
C12	H37	1.093496
C13	H39	1.088702
C13	H40	1.093266
C13	H41	1.093560
C14	H42	1.093697
C14	C15	1.500308
C14	H43	1.092095
C15	C16	1.391454
C15	C17	1.389293
C16	C18	1.386291
C16	H44	1.083633
C17	H45	1.082880
C17	C19	1.388331
C18	C20	1.390719
C19	C20	1.385206
C19	H46	1.082286
C20	H47	1.082578
C21	C22	1.387289
C21	C23	1.389819
C22	H48	1.082943
C22	C24	1.387890
C23	H49	1.083065
C23	C25	1.387222
C24	H50	1.082434
C24	C26	1.387716
C25	H51	1.082464
C25	C26	1.388836
C26	H52	1.082030

Solvation input


CPCM Dielectric	-0.02512630Eh
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	-1117.87067677	Eh
Nuclear Repulsion	2114.33472595	Eh
Electronic Energy	-3232.20540272	Eh
One Electron Energy	-5718.03225068	Eh
Two Electron Energy	2485.82684796	Eh
Potential Energy	-2230.66749306	Eh
Kinetic Energy	1112.79681629	Eh
Virial Ratio	2.00455956
Dispersion correction	-0.022003090	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.48577	33.71318	0.22741
y	-12.63984	13.43113	0.79130
z	0.64129	-0.60514	0.03615
μ [Debye]			2.09474

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.87067677	Eh
Final Single Point Energy	-1117.89267986
CPCM Dielectric	-0.0251263	Eh
Nuclear Repulsion	2114.33472595	Eh
Dispersion correction	-0.022003090	Eh

Report data

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