Phenothrin_RR_CONF6_octanol

Title:	Phenothrin_RR_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417334
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF6_octanol
O	0.744579	-2.618794	-1.035620
O	0.214567	-2.247069	1.103895
O	2.678106	1.994856	-0.482935
C	-2.727290	-2.055703	0.021875
C	-2.138397	-0.680987	0.032379
C	-1.380354	-1.808770	-0.634983
C	-3.860067	-2.351572	-0.930070
C	-2.831755	-2.814317	1.321345
C	-2.648439	0.433932	-0.806625
C	-0.095143	-2.244326	-0.063049
C	-3.641782	1.253947	-0.456078
C	-4.068301	2.385033	-1.340317
C	-4.392830	1.128909	0.832768
C	2.092277	-2.896766	-0.686576
C	2.887168	-1.655581	-0.372626
C	2.384511	-0.380945	-0.589436
C	4.180575	-1.803566	0.125190
C	3.157002	0.729333	-0.269687
C	4.952800	-0.688926	0.405291
C	4.442427	0.590211	0.224015
C	1.460884	2.345668	0.033061
C	0.717519	3.273622	-0.685245
C	0.991729	1.851470	1.245027
C	-0.493659	3.720941	-0.178367
C	-0.225815	2.303499	1.735370
C	-0.972601	3.238719	1.032411
H	-1.727971	-0.385517	0.995408
H	-1.401861	-1.805358	-1.719475
H	-3.745250	-1.847460	-1.889072
H	-4.812937	-2.033634	-0.501678
H	-3.928135	-3.423637	-1.124626
H	-2.704276	-3.887504	1.165585
H	-3.825392	-2.665219	1.749086
H	-2.106679	-2.493574	2.065317
H	-2.153967	0.597902	-1.760145
H	-3.464001	2.450509	-2.245054
H	-3.996176	3.342096	-0.816440
H	-5.114499	2.277832	-1.639666
H	-4.066056	0.287123	1.441684
H	-5.463668	1.009766	0.646635
H	-4.285002	2.036906	1.432732
H	2.510762	-3.396713	-1.560869
H	2.145232	-3.602145	0.146150
H	1.397386	-0.226206	-1.007925
H	4.583785	-2.795322	0.292935
H	5.957681	-0.812678	0.788096
H	5.033682	1.465022	0.462981
H	1.091792	3.647276	-1.630291
H	1.566550	1.131078	1.813347
H	-1.067341	4.447121	-0.739868
H	-0.586959	1.920833	2.681402
H	-1.917981	3.588635	1.425700

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	1.338377
O1	C14	1.419644
O2	C10	1.207347
O3	C21	1.367827
O3	C18	1.369805
C4	C5	1.495577
C4	C8	1.508320
C4	C6	1.518774
C4	C7	1.508947
C5	H27	1.087739
C5	C6	1.513901
C5	C9	1.485636
C6	H28	1.084711
C6	C10	1.472612
C7	H29	1.089494
C7	H30	1.092046
C7	H31	1.091700
C8	H33	1.092020
C8	H32	1.091899
C8	H34	1.087247
C9	H35	1.086549
C9	C11	1.334930
C11	C13	1.496941
C11	C12	1.497716
C12	H36	1.089961
C12	H37	1.093444
C12	H38	1.093450
C13	H39	1.089111
C13	H41	1.093637
C13	H40	1.093405
C14	C15	1.506969
C14	H42	1.090626
C14	H43	1.092610
C15	C17	1.393780
C15	C16	1.387216
C16	H44	1.083279
C16	C18	1.389856
C17	H45	1.083650
C17	C19	1.384634
C18	C20	1.383985
C19	H46	1.082423
C19	C20	1.389076
C20	H47	1.082581
C21	C22	1.389120
C21	C23	1.390396
C22	H48	1.082963
C22	C24	1.387073
C23	H49	1.082761
C23	C25	1.388229
C24	C26	1.388491
C24	H50	1.082466
C25	C26	1.387976
C25	H51	1.082513
C26	H52	1.082063

Solvation input


CPCM Dielectric	-0.02588276Eh
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	-1117.86848107	Eh
Nuclear Repulsion	2363.42228527	Eh
Electronic Energy	-3481.29076634	Eh
One Electron Energy	-6216.86046706	Eh
Two Electron Energy	2735.56970072	Eh
Potential Energy	-2230.67455820	Eh
Kinetic Energy	1112.80607713	Eh
Virial Ratio	2.00454922
Dispersion correction	-0.029677299	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.99639	29.21088	-0.78551
y	-1.10188	0.79353	-0.30836
z	0.86968	-1.38144	-0.51176
μ [Debye]			2.50855

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86848107	Eh
Final Single Point Energy	-1117.89815837
CPCM Dielectric	-0.02588276	Eh
Nuclear Repulsion	2363.42228527	Eh
Dispersion correction	-0.029677299	Eh

Report data

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