Phenothrin_RS_CONF188_water

Title:	Phenothrin_RS_CONF188_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462363
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_CONF188_water
O	-1.841239	0.171462	-1.306691
O	-2.904121	2.130789	-1.221976
O	2.990850	0.621982	1.006031
C	-4.359735	-1.105461	-0.144444
C	-3.548873	-0.703414	1.037644
C	-3.847854	0.322718	-0.056773
C	-5.851710	-1.241075	0.055042
C	-3.820289	-2.086309	-1.156515
C	-2.199354	-1.255050	1.317784
C	-2.829870	0.959509	-0.909104
C	-1.234853	-0.613776	1.981955
C	0.057890	-1.286957	2.326866
C	-1.349823	0.812827	2.423550
C	-0.793311	0.734277	-2.114237
C	0.228048	1.441083	-1.269853
C	1.149832	0.687556	-0.549935
C	0.253243	2.829292	-1.177961
C	2.089340	1.325506	0.247988
C	1.189354	3.454313	-0.367131
C	2.113152	2.708594	0.349246
C	3.633109	-0.458210	0.452935
C	4.159833	-0.414233	-0.832233
C	3.792034	-1.584376	1.247513
C	4.849098	-1.515465	-1.318782
C	4.491902	-2.675318	0.750224
C	5.018971	-2.648471	-0.533565
H	-4.127720	-0.491534	1.933649
H	-4.605100	1.047836	0.217475
H	-6.389307	-1.078582	-0.880981
H	-6.231039	-0.526261	0.786285
H	-6.099232	-2.242993	0.411094
H	-4.208578	-1.866374	-2.152373
H	-4.154432	-3.091657	-0.893141
H	-2.736255	-2.114404	-1.218345
H	-2.017843	-2.280465	1.007835
H	0.142253	-1.425750	3.408257
H	0.911947	-0.675554	2.032903
H	0.157486	-2.263873	1.854248
H	-1.017025	0.930728	3.457617
H	-2.362058	1.207133	2.347991
H	-0.697636	1.449438	1.815954
H	-1.205067	1.393211	-2.878771
H	-0.348515	-0.124409	-2.613817
H	1.132236	-0.394448	-0.618270
H	-0.452793	3.423026	-1.743021
H	1.208334	4.533794	-0.297565
H	2.850149	3.193817	0.976278
H	4.042582	0.467987	-1.448806
H	3.374642	-1.604913	2.246450
H	5.261304	-1.481361	-2.318730
H	4.616678	-3.552758	1.371039
H	5.560137	-3.502142	-0.919015

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	1.325324
O1	C14	1.437722
O2	C10	1.214619
O3	C21	1.373036
O3	C18	1.371968
C4	C7	1.511349
C4	C8	1.509090
C4	C5	1.488782
C4	C6	1.519672
C5	H27	1.087558
C5	C9	1.484581
C5	C6	1.529734
C6	H28	1.083711
C6	C10	1.472502
C7	H31	1.091732
C7	H30	1.090672
C7	H29	1.091583
C8	H33	1.091669
C8	H34	1.086159
C8	H32	1.091271
C9	C11	1.335147
C9	H35	1.086504
C11	C13	1.497805
C11	C12	1.497772
C12	H38	1.089794
C12	H36	1.093521
C12	H37	1.090707
C13	H41	1.095351
C13	H39	1.092680
C13	H40	1.088947
C14	H43	1.088469
C14	H42	1.090068
C14	C15	1.501910
C15	C16	1.391320
C15	C17	1.391475
C16	H44	1.084303
C16	C18	1.387925
C17	C19	1.387228
C17	H45	1.081804
C18	C20	1.386994
C19	C20	1.386613
C19	H46	1.081887
C20	H47	1.082486
C21	C22	1.389615
C21	C23	1.387394
C22	H48	1.082692
C22	C24	1.387274
C23	C25	1.388260
C23	H49	1.082826
C24	C26	1.388930
C24	H50	1.082115
C25	H51	1.082073
C25	C26	1.388033
C26	H52	1.081752

Solvation input


CPCM Dielectric	-0.03018495Eh
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	-1117.85028501	Eh
Nuclear Repulsion	2344.62548971	Eh
Electronic Energy	-3462.47577472	Eh
One Electron Energy	-6179.01316605	Eh
Two Electron Energy	2716.53739133	Eh
Potential Energy	-2230.65414906	Eh
Kinetic Energy	1112.80386405	Eh
Virial Ratio	2.00453487
Dispersion correction	-0.029750603	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.83722	16.22716	0.38993
y	-10.89028	9.51834	-1.37194
z	5.30879	-5.47297	-0.16419
μ [Debye]			3.64925

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85028501	Eh
Final Single Point Energy	-1117.88003562
CPCM Dielectric	-0.03018495	Eh
Nuclear Repulsion	2344.62548971	Eh
Dispersion correction	-0.029750603	Eh

Report data

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