Phenothrin_RR_CONF353_octanol

Title:	Phenothrin_RR_CONF353_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461789
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_CONF353_octanol
O	-0.067793	-2.406516	-1.259870
O	-1.223001	-0.494729	-1.295461
O	3.711182	2.183953	-0.782137
C	-2.832985	-2.079938	0.927639
C	-3.635640	-1.994654	-0.336169
C	-2.213199	-2.487176	-0.402118
C	-3.109369	-3.204567	1.893886
C	-2.420866	-0.798399	1.608050
C	-4.740434	-2.939212	-0.638900
C	-1.157624	-1.670425	-1.027870
C	-6.037688	-2.686080	-0.445984
C	-7.089210	-3.691184	-0.804704
C	-6.553432	-1.403428	0.129946
C	1.082098	-1.740501	-1.773076
C	1.747236	-0.858449	-0.752675
C	2.369855	0.308309	-1.174694
C	1.793103	-1.211043	0.593001
C	3.057893	1.102011	-0.267120
C	2.466113	-0.399174	1.493638
C	3.111435	0.756248	1.076870
C	3.828250	3.345893	-0.071286
C	5.036224	4.021803	-0.171449
C	2.775490	3.880338	0.662238
C	5.190264	5.244350	0.465904
C	2.948475	5.098335	1.303938
C	4.151168	5.785875	1.209832
H	-3.777205	-0.980518	-0.699637
H	-2.080450	-3.557256	-0.524272
H	-2.243425	-3.381886	2.535247
H	-3.346780	-4.142856	1.392513
H	-3.953697	-2.954411	2.540484
H	-1.473214	-0.917970	2.138735
H	-3.176159	-0.519344	2.346144
H	-2.317454	0.039054	0.920781
H	-4.460727	-3.904766	-1.051443
H	-6.663538	-4.600994	-1.228259
H	-7.794722	-3.280304	-1.532026
H	-7.680033	-3.971568	0.071579
H	-5.763814	-0.727182	0.454526
H	-7.194655	-1.600686	0.993095
H	-7.173720	-0.870888	-0.596330
H	0.836419	-1.175765	-2.675348
H	1.756400	-2.546446	-2.066378
H	2.329182	0.603666	-2.216948
H	1.313042	-2.114943	0.945886
H	2.503000	-0.674997	2.539710
H	3.648950	1.365060	1.792581
H	5.845628	3.595073	-0.750663
H	1.826895	3.362633	0.731047
H	6.132194	5.771201	0.383289
H	2.128623	5.514594	1.875256
H	4.275603	6.737646	1.709256

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	1.424502
O1	C10	1.335435
O2	C10	1.207535
O3	C21	1.367157
O3	C18	1.364781
C4	C8	1.508358
C4	C5	1.499580
C4	C7	1.508248
C4	C6	1.522574
C5	H27	1.086564
C5	C6	1.506740
C5	C9	1.484724
C6	H28	1.085180
C6	C10	1.474071
C7	H29	1.092083
C7	H31	1.092500
C7	H30	1.090012
C8	H34	1.088283
C8	H32	1.092688
C8	H33	1.092301
C9	C11	1.335725
C9	H35	1.086610
C11	C12	1.498203
C11	C13	1.497626
C12	H37	1.093420
C12	H36	1.090115
C12	H38	1.093416
C13	H39	1.089109
C13	H41	1.093541
C13	H40	1.093208
C14	H43	1.090989
C14	H42	1.092419
C14	C15	1.503876
C15	C16	1.388193
C15	C17	1.391859
C16	C18	1.388182
C16	H44	1.084059
C17	C19	1.386802
C17	H45	1.082599
C18	C20	1.388786
C19	C20	1.387493
C19	H46	1.082454
C20	H47	1.082505
C21	C23	1.389961
C21	C22	1.387836
C22	C24	1.387288
C22	H48	1.082923
C23	C25	1.387523
C23	H49	1.082860
C24	H50	1.082418
C24	C26	1.387948
C25	C26	1.388538
C25	H51	1.082512
C26	H52	1.082024

Solvation input


CPCM Dielectric	-0.02564032Eh
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	-1117.86968845	Eh
Nuclear Repulsion	2166.56835256	Eh
Electronic Energy	-3284.43804100	Eh
One Electron Energy	-5822.88607058	Eh
Two Electron Energy	2538.44802958	Eh
Potential Energy	-2230.67293699	Eh
Kinetic Energy	1112.80324854	Eh
Virial Ratio	2.00455286
Dispersion correction	-0.023900673	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.15051	33.83317	-0.31734
y	-14.16373	13.41121	-0.75251
z	9.44744	-8.49902	0.94842
μ [Debye]			3.18128

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86968845	Eh
Final Single Point Energy	-1117.89358912
CPCM Dielectric	-0.02564032	Eh
Nuclear Repulsion	2166.56835256	Eh
Dispersion correction	-0.023900673	Eh

Report data

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