Phenothrin_RS_CONF115_water

Title:	Phenothrin_RS_CONF115_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462340
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_CONF115_water
O	-2.289050	2.180961	-0.552263
O	-1.969729	0.295590	-1.704392
O	2.409003	1.033933	0.831131
C	-4.074825	-0.988675	0.199251
C	-2.847656	-0.982044	1.054645
C	-3.283750	0.294688	0.315402
C	-5.400878	-0.965634	0.924419
C	-4.136786	-1.779197	-1.084824
C	-1.614445	-1.717447	0.719249
C	-2.461567	0.868170	-0.759488
C	-0.706476	-2.160387	1.598661
C	0.477098	-2.959512	1.140853
C	-0.751478	-1.938094	3.079553
C	-1.490715	2.906248	-1.477170
C	-0.016668	2.623242	-1.366689
C	0.534443	1.916786	-0.304346
C	0.821707	3.121745	-2.359211
C	1.904972	1.717416	-0.251740
C	2.192686	2.929915	-2.283426
C	2.749564	2.225506	-1.226378
C	3.061034	-0.152805	0.630110
C	3.819489	-0.621858	1.697535
C	2.965810	-0.890086	-0.543898
C	4.483807	-1.832926	1.585535
C	3.644781	-2.098043	-0.641925
C	4.404339	-2.577345	0.414871
H	-3.048468	-0.900083	2.116479
H	-3.718484	1.045671	0.964230
H	-5.718515	-1.980236	1.171745
H	-6.177055	-0.516111	0.302053
H	-5.348294	-0.398001	1.854257
H	-4.817955	-1.304079	-1.792710
H	-4.532341	-2.773739	-0.871125
H	-3.182061	-1.912197	-1.583641
H	-1.440622	-1.949451	-0.325274
H	1.411433	-2.515622	1.494238
H	0.527603	-3.042273	0.055637
H	0.442542	-3.970781	1.555185
H	-1.640021	-1.416853	3.428032
H	0.118084	-1.357751	3.398903
H	-0.694846	-2.890913	3.611363
H	-1.680982	3.954092	-1.243418
H	-1.832798	2.737050	-2.500819
H	-0.077318	1.514752	0.494038
H	0.400403	3.666568	-3.195508
H	2.835456	3.329572	-3.056567
H	3.819432	2.070926	-1.166914
H	3.885632	-0.039482	2.607942
H	2.367657	-0.546366	-1.377297
H	5.072673	-2.192166	2.419451
H	3.568028	-2.669350	-1.557821
H	4.928527	-3.519539	0.328843

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	1.340196
O1	C14	1.420856
O2	C10	1.209378
O3	C21	1.368905
O3	C18	1.376156
C4	C7	1.511561
C4	C8	1.509176
C4	C5	1.495890
C4	C6	1.512055
C5	C9	1.474489
C5	C6	1.538409
C5	H27	1.083759
C6	H28	1.083488
C6	C10	1.469781
C7	H30	1.091724
C7	H31	1.090675
C7	H29	1.091550
C8	H32	1.091252
C8	H33	1.091442
C8	H34	1.085360
C9	C11	1.339391
C9	H35	1.084006
C11	C13	1.498159
C11	C12	1.499679
C12	H36	1.093115
C12	H38	1.093403
C12	H37	1.089538
C13	H41	1.092654
C13	H39	1.087492
C13	H40	1.093124
C14	C15	1.505029
C14	H43	1.092477
C14	H42	1.090330
C15	C17	1.391574
C15	C16	1.389740
C16	C18	1.385953
C16	H44	1.083190
C17	H45	1.083384
C17	C19	1.386407
C18	C20	1.386149
C19	H46	1.081955
C19	C20	1.386959
C20	H47	1.082612
C21	C22	1.390921
C21	C23	1.389585
C22	H48	1.082764
C22	C24	1.385838
C23	C25	1.389162
C23	H49	1.081889
C24	H50	1.082235
C24	C26	1.389579
C25	C26	1.386895
C25	H51	1.082196
C26	H52	1.081621

Solvation input


CPCM Dielectric	-0.03110660Eh
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	-1117.85396429	Eh
Nuclear Repulsion	2332.60335980	Eh
Electronic Energy	-3450.45732409	Eh
One Electron Energy	-6155.74702473	Eh
Two Electron Energy	2705.28970064	Eh
Potential Energy	-2230.64549462	Eh
Kinetic Energy	1112.79153032	Eh
Virial Ratio	2.00454931
Dispersion correction	-0.027542773	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.15612	13.72811	-0.42802
y	-16.55562	16.84022	0.28460
z	6.86981	-6.48288	0.38693
μ [Debye]			1.63529

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85396429	Eh
Final Single Point Energy	-1117.88150707
CPCM Dielectric	-0.0311066	Eh
Nuclear Repulsion	2332.6033598	Eh
Dispersion correction	-0.027542773	Eh

Report data

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