Phenothrin_RS_CONF82_water

Title:	Phenothrin_RS_CONF82_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462464
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_CONF82_water
O	-1.754729	2.073316	-0.061044
O	-1.549756	0.373821	-1.494832
O	3.273520	1.611756	0.403441
C	-3.656259	-0.913431	0.493555
C	-2.332695	-1.480094	0.904072
C	-2.478195	0.025185	0.703509
C	-4.730803	-0.833681	1.550170
C	-4.207187	-1.171860	-0.886352
C	-1.531560	-2.369050	0.039519
C	-1.880087	0.784445	-0.406220
C	-1.000099	-3.537604	0.419849
C	-0.238439	-4.385311	-0.554255
C	-1.081416	-4.121999	1.797309
C	-1.243058	2.982625	-1.026920
C	0.248953	2.903159	-1.205368
C	1.067179	2.247938	-0.297067
C	0.821133	3.563690	-2.290882
C	2.443364	2.241713	-0.492934
C	2.195914	3.571833	-2.457234
C	3.020982	2.901529	-1.563461
C	2.969844	0.320880	0.764002
C	2.547904	-0.615098	-0.172484
C	3.140687	-0.032647	2.094247
C	2.292925	-1.914810	0.237348
C	2.887043	-1.339596	2.488670
C	2.457005	-2.283703	1.566470
H	-2.272353	-1.716909	1.960245
H	-2.521411	0.592512	1.625487
H	-5.434869	-0.028173	1.332859
H	-4.312682	-0.655400	2.541386
H	-5.296291	-1.766784	1.590089
H	-4.860249	-0.354624	-1.197600
H	-4.810327	-2.081455	-0.867695
H	-3.450314	-1.303333	-1.654691
H	-1.387847	-2.072680	-0.992090
H	0.759476	-4.620097	-0.173944
H	-0.126944	-3.904943	-1.526014
H	-0.739443	-5.345000	-0.707302
H	-1.760231	-3.598477	2.466412
H	-0.093185	-4.130441	2.265282
H	-1.405906	-5.163794	1.749764
H	-1.513950	3.968557	-0.647822
H	-1.748246	2.856537	-1.987049
H	0.651506	1.742786	0.566426
H	0.187423	4.074432	-3.005797
H	2.633195	4.088767	-3.301148
H	4.094730	2.888895	-1.698487
H	2.424812	-0.341603	-1.212856
H	3.469860	0.707462	2.812461
H	1.972331	-2.644318	-0.494083
H	3.019532	-1.615011	3.526704
H	2.254783	-3.299919	1.878952

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	1.340168
O1	C14	1.421818
O2	C10	1.209465
O3	C21	1.374258
O3	C18	1.374588
C4	C6	1.520827
C4	C7	1.509119
C4	C5	1.497148
C4	C8	1.508128
C5	H27	1.084077
C5	C9	1.476317
C5	C6	1.525536
C6	H28	1.083407
C6	C10	1.471634
C7	H30	1.090467
C7	H29	1.091685
C7	H31	1.091811
C8	H34	1.086502
C8	H33	1.091553
C8	H32	1.091439
C9	C11	1.338888
C9	H35	1.082915
C11	C12	1.499204
C11	C13	1.498508
C12	H37	1.089725
C12	H36	1.093433
C12	H38	1.093358
C13	H39	1.087458
C13	H41	1.092196
C13	H40	1.093467
C14	H42	1.090486
C14	H43	1.092227
C14	C15	1.504744
C15	C16	1.387018
C15	C17	1.393568
C16	C18	1.390068
C16	H44	1.083320
C17	C19	1.384833
C17	H45	1.083305
C18	C20	1.383845
C19	H46	1.081955
C19	C20	1.388839
C20	H47	1.082278
C21	C22	1.389638
C21	C23	1.386982
C22	C24	1.386444
C22	H48	1.082740
C23	C25	1.388532
C23	H49	1.082565
C24	C26	1.389089
C24	H50	1.081644
C25	C26	1.388065
C25	H51	1.082091
C26	H52	1.082236

Solvation input


CPCM Dielectric	-0.03236842Eh
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	-1117.85348483	Eh
Nuclear Repulsion	2338.73232000	Eh
Electronic Energy	-3456.58580483	Eh
One Electron Energy	-6167.87303246	Eh
Two Electron Energy	2711.28722763	Eh
Potential Energy	-2230.64978383	Eh
Kinetic Energy	1112.79629900	Eh
Virial Ratio	2.00454457
Dispersion correction	-0.027568708	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.98986	17.92267	-1.06719
y	-22.16265	22.02815	-0.13450
z	4.04901	-3.30442	0.74459
μ [Debye]			3.32520

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85348483	Eh
Final Single Point Energy	-1117.88105354
CPCM Dielectric	-0.03236842	Eh
Nuclear Repulsion	2338.73232	Eh
Dispersion correction	-0.027568708	Eh

Report data

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