Phenothrin_RS_CONF101_water

Title:	Phenothrin_RS_CONF101_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462333
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_water
O	-2.184620	2.113973	0.265646
O	-2.480875	0.700644	-1.435029
O	2.828141	1.113538	0.954110
C	-4.585785	-0.700484	0.373706
C	-3.283986	-1.308226	0.754958
C	-3.428056	0.219145	0.719327
C	-5.681949	-0.730711	1.412729
C	-5.120092	-0.808530	-1.032812
C	-2.409000	-2.023180	-0.205712
C	-2.675615	0.993449	-0.277271
C	-1.091140	-2.168329	-0.047838
C	-0.256375	-2.896351	-1.054791
C	-0.339813	-1.579252	1.105591
C	-1.391850	2.959449	-0.572964
C	-0.042911	2.371025	-0.878727
C	0.787009	1.959628	0.159493
C	0.393340	2.249351	-2.192021
C	2.043798	1.445482	-0.120239
C	1.658712	1.745191	-2.459569
C	2.495175	1.342761	-1.430606
C	3.638863	0.007682	0.911959
C	3.259034	-1.176457	0.291066
C	4.850718	0.097188	1.583346
C	4.108291	-2.272171	0.346170
C	5.685511	-1.009787	1.637139
C	5.322302	-2.197112	1.016209
H	-3.229351	-1.676607	1.775974
H	-3.490760	0.699623	1.688621
H	-6.234866	-1.670002	1.354845
H	-6.392698	0.083059	1.256952
H	-5.286769	-0.639768	2.424938
H	-4.354859	-0.892887	-1.798440
H	-5.738175	0.057894	-1.274220
H	-5.755711	-1.692408	-1.108189
H	-2.877608	-2.456540	-1.083916
H	0.269661	-3.737938	-0.597837
H	0.513927	-2.238582	-1.466506
H	-0.851071	-3.277650	-1.884632
H	-0.983491	-1.273576	1.929107
H	0.217717	-0.695198	0.782982
H	0.396409	-2.284813	1.496984
H	-1.283383	3.880330	-0.001658
H	-1.926013	3.201370	-1.493235
H	0.464577	2.044461	1.190824
H	-0.252781	2.552458	-3.006003
H	2.000826	1.660794	-3.482349
H	3.482750	0.958194	-1.650392
H	2.312435	-1.254693	-0.228376
H	5.133314	1.025034	2.064636
H	3.809381	-3.193746	-0.135955
H	6.628631	-0.937500	2.163030
H	5.977086	-3.057111	1.056522

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	1.338435
O1	C14	1.430588
O2	C10	1.209984
O3	C21	1.371847
O3	C18	1.370987
C4	C7	1.510648
C4	C6	1.518390
C4	C5	1.486400
C4	C8	1.508460
C5	C9	1.483121
C5	H27	1.086813
C5	C6	1.534564
C6	H28	1.083661
C6	C10	1.469327
C7	H30	1.091628
C7	H31	1.090415
C7	H29	1.091483
C8	H32	1.085764
C8	H34	1.091299
C8	H33	1.091327
C9	C11	1.335196
C9	H35	1.085650
C11	C13	1.497298
C11	C12	1.496931
C12	H38	1.089811
C12	H37	1.093405
C12	H36	1.092607
C13	H39	1.089008
C13	H40	1.093832
C13	H41	1.092258
C14	H43	1.091217
C14	H42	1.089118
C14	C15	1.503120
C15	C17	1.389194
C15	C16	1.391372
C16	C18	1.386404
C16	H44	1.083883
C17	H45	1.082549
C17	C19	1.388137
C18	C20	1.389732
C19	H46	1.081778
C19	C20	1.385780
C20	H47	1.082359
C21	C23	1.388295
C21	C22	1.389951
C22	C24	1.387394
C22	H48	1.082585
C23	H49	1.082774
C23	C25	1.387504
C24	H50	1.082170
C24	C26	1.388672
C25	H51	1.082249
C25	C26	1.388242
C26	H52	1.081649

Solvation input


CPCM Dielectric	-0.03187989Eh
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	-1117.85288316	Eh
Nuclear Repulsion	2325.55850648	Eh
Electronic Energy	-3443.41138964	Eh
One Electron Energy	-6141.31782431	Eh
Two Electron Energy	2697.90643467	Eh
Potential Energy	-2230.66964162	Eh
Kinetic Energy	1112.81675846	Eh
Virial Ratio	2.00452557
Dispersion correction	-0.028537253	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.41943	16.48775	0.06832
y	-14.26786	14.11120	-0.15666
z	0.18137	0.33624	0.51761
μ [Debye]			1.38552

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85288316	Eh
Final Single Point Energy	-1117.88142042
CPCM Dielectric	-0.03187989	Eh
Nuclear Repulsion	2325.55850648	Eh
Dispersion correction	-0.028537253	Eh

Report data

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