Phenothrin_RS_CONF101_octanol

Title:	Phenothrin_RS_CONF101_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462124
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_RS_CONF101_octanol
O	-2.170664	2.105305	0.269646
O	-2.520400	0.718399	-1.442207
O	2.838679	1.108936	0.932586
C	-4.593428	-0.692272	0.387014
C	-3.288546	-1.305177	0.753707
C	-3.429747	0.222338	0.724596
C	-5.681094	-0.727112	1.435332
C	-5.139247	-0.793819	-1.015772
C	-2.424149	-2.019577	-0.216469
C	-2.684930	0.998814	-0.279209
C	-1.105990	-2.173546	-0.069315
C	-0.282385	-2.893929	-1.091028
C	-0.342889	-1.593660	1.081666
C	-1.383414	2.951101	-0.571765
C	-0.037427	2.360714	-0.887474
C	0.799366	1.952478	0.146331
C	0.390231	2.232758	-2.203010
C	2.053949	1.434350	-0.137680
C	1.653833	1.727462	-2.475869
C	2.496852	1.327738	-1.451048
C	3.651388	0.010690	0.909505
C	3.301774	-1.174680	0.272885
C	4.840560	0.104175	1.620758
C	4.157846	-2.263879	0.351008
C	5.681553	-0.995960	1.697241
C	5.349045	-2.182968	1.059043
H	-3.226970	-1.679542	1.772467
H	-3.480296	0.699189	1.696679
H	-6.243084	-1.661240	1.371984
H	-6.387238	0.094254	1.297210
H	-5.278127	-0.652280	2.446312
H	-4.377812	-0.839109	-1.788257
H	-5.784441	0.058578	-1.237212
H	-5.749573	-1.694988	-1.102747
H	-2.902009	-2.444630	-1.093815
H	0.262408	-3.730165	-0.645304
H	0.471424	-2.227236	-1.519925
H	-0.887883	-3.282105	-1.910138
H	-0.974596	-1.329133	1.927920
H	0.181229	-0.685556	0.773144
H	0.420238	-2.287122	1.439676
H	-1.268485	3.871081	0.001491
H	-1.923218	3.197748	-1.488054
H	0.484622	2.042036	1.179939
H	-0.260335	2.532338	-3.014993
H	1.989462	1.639559	-3.501014
H	3.483043	0.942754	-1.677158
H	2.372483	-1.260061	-0.275715
H	5.099677	1.032074	2.115358
H	3.882387	-3.185745	-0.144898
H	6.605410	-0.918829	2.255777
H	6.008884	-3.038460	1.117117

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	1.337921
O1	C14	1.429373
O2	C10	1.207587
O3	C21	1.366445
O3	C18	1.366442
C4	C7	1.511027
C4	C6	1.518100
C4	C5	1.487560
C4	C8	1.508655
C5	C9	1.482832
C5	H27	1.087112
C5	C6	1.534304
C6	H28	1.083922
C6	C10	1.471493
C7	H30	1.091952
C7	H31	1.090900
C7	H29	1.091989
C8	H32	1.085618
C8	H34	1.091864
C8	H33	1.091738
C9	C11	1.335254
C9	H35	1.085705
C11	C13	1.497781
C11	C12	1.497055
C12	H38	1.090069
C12	H37	1.093920
C12	H36	1.093051
C13	H39	1.088657
C13	H40	1.092949
C13	H41	1.091523
C14	H43	1.091700
C14	H42	1.090043
C14	C15	1.503300
C15	C17	1.389208
C15	C16	1.391270
C16	C18	1.386758
C16	H44	1.084172
C17	H45	1.082728
C17	C19	1.387972
C18	C20	1.390131
C19	H46	1.082264
C19	C20	1.385900
C20	H47	1.082548
C21	C23	1.388795
C21	C22	1.390186
C22	C24	1.387558
C22	H48	1.082513
C23	H49	1.082944
C23	C25	1.386873
C24	H50	1.082422
C24	C26	1.388098
C25	H51	1.082323
C25	C26	1.388109
C26	H52	1.081955

Solvation input


CPCM Dielectric	-0.02594275Eh
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	-1117.86555750	Eh
Nuclear Repulsion	2323.01611143	Eh
Electronic Energy	-3440.88166893	Eh
One Electron Energy	-6135.99089313	Eh
Two Electron Energy	2695.10922420	Eh
Potential Energy	-2230.68597249	Eh
Kinetic Energy	1112.82041499	Eh
Virial Ratio	2.00453365
Dispersion correction	-0.028401517	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.46997	16.56238	0.09241
y	-14.25331	14.12520	-0.12811
z	0.22668	0.23730	0.46398
μ [Debye]			1.24582

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8655575	Eh
Final Single Point Energy	-1117.89395901
CPCM Dielectric	-0.02594275	Eh
Nuclear Repulsion	2323.01611143	Eh
Dispersion correction	-0.028401517	Eh

Report data

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