Phenothrin_RS_CONF340_water

Title:	Phenothrin_RS_CONF340_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409942
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_RS_CONF340_water
O	-1.766921	1.247910	0.094006
O	-3.183646	2.024004	1.625824
O	3.003509	0.016043	-1.575778
C	-3.839013	-0.779383	-0.747686
C	-3.139331	-1.415540	0.402347
C	-3.719592	-0.002312	0.550952
C	-5.241771	-1.259787	-1.043891
C	-3.092746	-0.386257	-1.999718
C	-1.681321	-1.679533	0.426659
C	-2.879281	1.177524	0.809247
C	-0.992721	-1.895917	1.550373
C	0.466137	-2.225521	1.522289
C	-1.636373	-1.833112	2.906246
C	-0.892232	2.361175	0.320506
C	0.234997	2.255962	-0.661890
C	1.087511	1.154547	-0.631647
C	0.439344	3.263442	-1.596101
C	2.147306	1.084831	-1.524489
C	1.496803	3.176189	-2.491740
C	2.358343	2.093230	-2.457515
C	3.380577	-0.634689	-0.427329
C	3.666781	0.043174	0.751538
C	3.527728	-2.012141	-0.506682
C	4.081786	-0.678116	1.861756
C	3.956156	-2.718632	0.608299
C	4.226026	-2.058022	1.798652
H	-3.729748	-2.140978	0.956501
H	-4.631708	0.048051	1.133922
H	-5.820529	-0.485607	-1.551122
H	-5.778149	-1.535803	-0.135454
H	-5.216335	-2.135914	-1.694381
H	-2.038747	-0.172931	-1.850255
H	-3.549248	0.492121	-2.459150
H	-3.157286	-1.201130	-2.723113
H	-1.161125	-1.737273	-0.524596
H	0.850364	-2.291944	0.505317
H	0.664050	-3.178559	2.020377
H	1.047673	-1.471990	2.060044
H	-2.156109	-2.766777	3.142242
H	-2.372367	-1.029968	2.978541
H	-0.894021	-1.677388	3.690382
H	-0.518716	2.328810	1.346477
H	-1.429121	3.300943	0.183464
H	0.924087	0.364374	0.092544
H	-0.226604	4.116493	-1.624176
H	1.656341	3.961422	-3.218572
H	3.188389	2.024315	-3.149037
H	3.569923	1.119635	0.812015
H	3.305636	-2.526118	-1.433348
H	4.300229	-0.150851	2.781087
H	4.068095	-3.792973	0.544242
H	4.550343	-2.612048	2.669337

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	1.433786
O1	C10	1.324337
O2	C10	1.214893
O3	C18	1.370409
O3	C21	1.372796
C4	C8	1.509651
C4	C6	1.518078
C4	C7	1.512037
C4	C5	1.488901
C5	C9	1.481917
C5	H27	1.087170
C5	C6	1.534927
C6	H28	1.083672
C6	C10	1.471344
C7	H30	1.090479
C7	H31	1.091505
C7	H29	1.091604
C8	H32	1.085708
C8	H33	1.091339
C8	H34	1.091551
C9	C11	1.335562
C9	H35	1.085737
C11	C13	1.502206
C11	C12	1.495892
C12	H38	1.093240
C12	H37	1.093409
C12	H36	1.089162
C13	H41	1.090966
C13	H40	1.091766
C13	H39	1.094326
C14	H42	1.092327
C14	H43	1.090960
C14	C15	1.498939
C15	C16	1.393129
C15	C17	1.389073
C16	C18	1.387513
C16	H44	1.084220
C17	H45	1.082576
C17	C19	1.388525
C18	C20	1.389943
C19	C20	1.384277
C19	H46	1.081817
C20	H47	1.082556
C21	C23	1.387561
C21	C22	1.389654
C22	H48	1.082500
C22	C24	1.387470
C23	C25	1.387755
C23	H49	1.082685
C24	H50	1.082079
C24	C26	1.388858
C25	H51	1.082055
C25	C26	1.387867
C26	H52	1.081766

Solvation input


CPCM Dielectric	-0.03036637Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1117.85058780	Eh
Nuclear Repulsion	2341.40406950	Eh
Electronic Energy	-3459.25465730	Eh
One Electron Energy	-6172.08309187	Eh
Two Electron Energy	2712.82843457	Eh
Potential Energy	-2230.65341010	Eh
Kinetic Energy	1112.80282230	Eh
Virial Ratio	2.00453608
Dispersion correction	-0.029159306	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.80099	14.29783	0.49683
y	-12.54747	11.75693	-0.79054
z	4.27879	-4.53184	-0.25305
μ [Debye]			2.45890

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8505878	Eh
Final Single Point Energy	-1117.87974711
CPCM Dielectric	-0.03036637	Eh
Nuclear Repulsion	2341.4040695	Eh
Dispersion correction	-0.029159306	Eh

Report data

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