Phenothrin_RR_CONF55_water

Title:	Phenothrin_RR_CONF55_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410375
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_RR_CONF55_water
O	0.408131	-2.134618	0.957179
O	-0.308079	-2.174545	-1.164574
O	3.366963	1.723615	-0.668609
C	-2.122690	0.137301	0.042999
C	-2.939922	-1.086833	-0.248610
C	-1.674365	-1.221165	0.560764
C	-2.604425	1.111548	1.088368
C	-1.379060	0.796774	-1.091350
C	-4.238969	-1.342316	0.414455
C	-0.488863	-1.888654	-0.003210
C	-5.432110	-1.358256	-0.186910
C	-6.683295	-1.638873	0.589128
C	-5.641335	-1.092806	-1.646100
C	1.641162	-2.752980	0.614308
C	2.734035	-1.764182	0.301169
C	2.480706	-0.435678	-0.016962
C	4.046317	-2.229539	0.323852
C	3.542897	0.416863	-0.300576
C	5.093294	-1.372225	0.028156
C	4.851655	-0.041847	-0.278253
C	2.260183	2.432056	-0.269685
C	1.616160	3.194045	-1.233578
C	1.836228	2.452062	1.053470
C	0.540015	3.990551	-0.867087
C	0.749281	3.240449	1.402246
C	0.097524	4.011401	0.447752
H	-2.857225	-1.436680	-1.272912
H	-1.794521	-1.358278	1.630201
H	-3.324469	1.808639	0.655122
H	-1.771094	1.699330	1.477637
H	-3.085030	0.619855	1.933107
H	-1.979189	1.612908	-1.498179
H	-1.161178	0.117114	-1.912674
H	-0.435804	1.224681	-0.746636
H	-4.204991	-1.528136	1.484310
H	-7.378526	-0.797397	0.530441
H	-6.478920	-1.834988	1.641510
H	-7.211809	-2.503946	0.180448
H	-4.718185	-0.910606	-2.193186
H	-6.282949	-0.218623	-1.783475
H	-6.156528	-1.929452	-2.124039
H	1.511367	-3.450178	-0.215566
H	1.923795	-3.340319	1.487348
H	1.470205	-0.049988	-0.043948
H	4.246773	-3.263221	0.578498
H	6.111725	-1.736790	0.050829
H	5.667036	0.634810	-0.499377
H	1.960173	3.167166	-2.259760
H	2.347001	1.865007	1.806444
H	0.040257	4.587099	-1.618920
H	0.415551	3.256163	2.431460
H	-0.747993	4.624458	0.729634

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	1.421372
O1	C10	1.336953
O2	C10	1.209621
O3	C18	1.368942
O3	C21	1.373314
C4	C8	1.508190
C4	C7	1.507986
C4	C5	1.500469
C4	C6	1.521350
C5	H27	1.085553
C5	C6	1.508233
C5	C9	1.480692
C6	H28	1.084865
C6	C10	1.472760
C7	H30	1.091540
C7	H29	1.091834
C7	H31	1.089186
C8	H34	1.091634
C8	H33	1.088110
C8	H32	1.091668
C9	H35	1.086404
C9	C11	1.336218
C11	C13	1.497823
C11	C12	1.498814
C12	H38	1.093022
C12	H37	1.089834
C12	H36	1.093102
C13	H39	1.088442
C13	H41	1.092623
C13	H40	1.093040
C14	C15	1.506701
C14	H43	1.089517
C14	H42	1.091615
C15	C17	1.392536
C15	C16	1.389354
C16	C18	1.391227
C16	H44	1.081941
C17	H45	1.083294
C17	C19	1.385130
C18	C20	1.386997
C19	C20	1.386428
C19	H46	1.081954
C20	H47	1.082408
C21	C23	1.389560
C21	C22	1.387257
C22	H48	1.082643
C22	C24	1.388101
C23	C25	1.387318
C23	H49	1.082817
C24	H50	1.082072
C24	C26	1.387456
C25	C26	1.389321
C25	H51	1.082083
C26	H52	1.081756

Solvation input


CPCM Dielectric	-0.03053028Eh
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	-1117.85654538	Eh
Nuclear Repulsion	2302.02145860	Eh
Electronic Energy	-3419.87800399	Eh
One Electron Energy	-6093.62838433	Eh
Two Electron Energy	2673.75038034	Eh
Potential Energy	-2230.65362066	Eh
Kinetic Energy	1112.79707528	Eh
Virial Ratio	2.00454662
Dispersion correction	-0.027733341	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.79640	31.04084	-0.75555
y	0.61176	-0.36284	0.24892
z	0.74675	0.46255	1.20930
μ [Debye]			3.67923

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85654538	Eh
Final Single Point Energy	-1117.88427872
CPCM Dielectric	-0.03053028	Eh
Nuclear Repulsion	2302.0214586	Eh
Dispersion correction	-0.027733341	Eh

Report data

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