Phenothrin_RS_CONF6_octanol

Title:	Phenothrin_RS_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462289
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_CONF6_octanol
O	-1.526427	2.073841	0.847628
O	-2.188868	1.194550	-1.090383
O	3.393240	1.037244	-0.260291
C	-3.621180	-0.968413	0.620456
C	-2.212733	-1.477615	0.603479
C	-2.495305	-0.017624	0.967988
C	-4.482797	-1.381303	1.790786
C	-4.400049	-0.847200	-0.665920
C	-1.507626	-1.863113	-0.635966
C	-2.076777	1.105125	0.108975
C	-0.964935	-3.062008	-0.879336
C	-0.246003	-3.326104	-2.168219
C	-1.011814	-4.232706	0.054797
C	-1.000908	3.207673	0.156922
C	0.238896	2.876433	-0.626406
C	1.231138	2.088198	-0.052395
C	0.411694	3.378605	-1.910114
C	2.375735	1.787390	-0.777819
C	1.576014	3.099692	-2.611736
C	2.558362	2.294467	-2.058036
C	3.125034	-0.002867	0.588138
C	2.087504	-0.899085	0.356534
C	3.973073	-0.168290	1.674323
C	1.897215	-1.954691	1.235665
C	3.780821	-1.240281	2.535094
C	2.738506	-2.132403	2.325970
H	-1.937754	-2.058128	1.477641
H	-2.388473	0.197553	2.024857
H	-4.949273	-2.350289	1.601237
H	-5.281686	-0.657040	1.963861
H	-3.906657	-1.466914	2.713282
H	-5.125466	-0.033351	-0.608530
H	-4.959595	-1.770516	-0.830084
H	-3.784655	-0.683458	-1.545498
H	-1.425819	-1.116172	-1.417040
H	-0.680631	-4.179052	-2.696725
H	0.802035	-3.579457	-1.984374
H	-0.269121	-2.467099	-2.838878
H	-0.014399	-4.654070	0.203671
H	-1.619087	-5.034897	-0.374436
H	-1.427169	-4.002726	1.034257
H	-0.773993	3.924966	0.946363
H	-1.759532	3.656504	-0.487725
H	1.108843	1.710366	0.955721
H	-0.363406	3.984255	-2.363157
H	1.711823	3.493671	-3.610652
H	3.458891	2.058592	-2.611125
H	1.430025	-0.782908	-0.496724
H	4.779281	0.535325	1.840878
H	1.084329	-2.646338	1.058072
H	4.445489	-1.368434	3.379765
H	2.582959	-2.961067	3.004143

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	1.427873
O1	C10	1.336751
O2	C10	1.207899
O3	C21	1.368794
O3	C18	1.365969
C4	C6	1.514058
C4	C8	1.508673
C4	C5	1.497764
C4	C7	1.510806
C5	H27	1.084789
C5	C9	1.477162
C5	C6	1.531107
C6	H28	1.083829
C6	C10	1.474325
C7	H31	1.090993
C7	H29	1.091999
C7	H30	1.092124
C8	H34	1.085900
C8	H32	1.091730
C8	H33	1.092041
C9	H35	1.083831
C9	C11	1.338317
C11	C13	1.498444
C11	C12	1.499276
C12	H37	1.093787
C12	H38	1.090049
C12	H36	1.093499
C13	H41	1.088463
C13	H40	1.093861
C13	H39	1.092954
C14	H42	1.090512
C14	H43	1.092030
C14	C15	1.503475
C15	C16	1.391168
C15	C17	1.389224
C16	H44	1.083518
C16	C18	1.388102
C17	H45	1.082977
C17	C19	1.387698
C18	C20	1.389041
C19	H46	1.082357
C19	C20	1.385633
C20	H47	1.082819
C21	C23	1.387924
C21	C22	1.390437
C22	H48	1.083432
C22	C24	1.386862
C23	H49	1.082952
C23	C25	1.388183
C24	H50	1.081988
C24	C26	1.388567
C25	C26	1.387817
C25	H51	1.082440
C26	H52	1.082034

Solvation input


CPCM Dielectric	-0.02443958Eh
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	-1117.86688142	Eh
Nuclear Repulsion	2348.88013672	Eh
Electronic Energy	-3466.74701814	Eh
One Electron Energy	-6187.60155704	Eh
Two Electron Energy	2720.85453890	Eh
Potential Energy	-2230.66481408	Eh
Kinetic Energy	1112.79793266	Eh
Virial Ratio	2.00455514
Dispersion correction	-0.027862035	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.01682	17.57694	-0.43988
y	-20.92174	20.41672	-0.50502
z	0.31750	0.73746	1.05496
μ [Debye]			3.17622

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86688142	Eh
Final Single Point Energy	-1117.89474346
CPCM Dielectric	-0.02443958	Eh
Nuclear Repulsion	2348.88013672	Eh
Dispersion correction	-0.027862035	Eh

Report data

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