Phenothrin_RS_CONF255_water

Title:	Phenothrin_RS_CONF255_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409970
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_RS_CONF255_water
O	-1.451366	1.422705	-0.738160
O	-1.201281	0.702410	1.364184
O	3.459971	0.750746	-1.635443
C	-1.630951	-2.150029	0.186037
C	-3.018563	-1.655263	0.390081
C	-2.006444	-0.779549	-0.351877
C	-1.406957	-3.194556	-0.881813
C	-0.700155	-2.307684	1.361842
C	-3.546173	-1.307082	1.732865
C	-1.513729	0.481670	0.217201
C	-4.442858	-0.348854	1.978454
C	-4.963762	-0.104859	3.361267
C	-4.987785	0.559102	0.919351
C	-0.901725	2.688600	-0.402419
C	0.603430	2.691602	-0.415917
C	1.333156	1.655626	-0.981954
C	1.271700	3.802894	0.093870
C	2.719773	1.739184	-1.032287
C	2.653052	3.877392	0.024972
C	3.391176	2.842545	-0.534484
C	3.196744	-0.555400	-1.294449
C	3.039649	-1.475491	-2.319662
C	3.141439	-0.953244	0.035486
C	2.833467	-2.813051	-2.007617
C	2.935353	-2.292443	0.332501
C	2.778500	-3.226565	-0.683952
H	-3.759852	-2.062585	-0.293118
H	-2.154626	-0.736211	-1.424206
H	-0.385682	-3.146049	-1.265801
H	-2.087831	-3.066654	-1.724090
H	-1.562398	-4.196123	-0.476325
H	0.335761	-2.159813	1.053779
H	-0.782666	-3.325544	1.748060
H	-0.903021	-1.629901	2.185958
H	-3.197148	-1.911589	2.565294
H	-4.770086	0.923274	3.677461
H	-4.513196	-0.774357	4.093623
H	-6.047516	-0.240436	3.400484
H	-6.080383	0.538899	0.919415
H	-4.648904	0.303629	-0.082849
H	-4.699875	1.595050	1.117499
H	-1.279786	3.044649	0.557931
H	-1.275429	3.370591	-1.167191
H	0.838994	0.788941	-1.403579
H	0.707577	4.613567	0.538822
H	3.166011	4.744131	0.420298
H	4.471058	2.893811	-0.584075
H	3.081468	-1.149757	-3.351147
H	3.268278	-0.231159	0.832672
H	2.709403	-3.531887	-2.806839
H	2.900054	-2.605874	1.367644
H	2.615884	-4.268787	-0.444191

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	1.342442
O1	C14	1.420323
O2	C10	1.209099
O3	C21	1.375348
O3	C18	1.374300
C4	C5	1.487244
C4	C6	1.519395
C4	C7	1.510468
C4	C8	1.507897
C5	C9	1.484140
C5	C6	1.530282
C5	H27	1.087282
C6	H28	1.083386
C6	C10	1.468772
C7	H31	1.091659
C7	H30	1.090586
C7	H29	1.092155
C8	H33	1.091793
C8	H32	1.090821
C8	H34	1.086145
C9	H35	1.086363
C9	C11	1.335125
C11	C13	1.497674
C11	C12	1.497680
C12	H38	1.092905
C12	H36	1.092953
C12	H37	1.089763
C13	H39	1.092785
C13	H41	1.093317
C13	H40	1.088353
C14	H42	1.091775
C14	H43	1.090707
C14	C15	1.505219
C15	C17	1.393355
C15	C16	1.387856
C16	C18	1.390044
C16	H44	1.083100
C17	C19	1.385074
C17	H45	1.083239
C18	C20	1.384195
C19	H46	1.081964
C19	C20	1.388786
C20	H47	1.082235
C21	C22	1.386473
C21	C23	1.389268
C22	C24	1.388866
C22	H48	1.082503
C23	C25	1.387135
C23	H49	1.083051
C24	C26	1.387842
C24	H50	1.082069
C25	H51	1.082130
C25	C26	1.389375
C26	H52	1.081737

Solvation input


CPCM Dielectric	-0.03202794Eh
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	-1117.85249939	Eh
Nuclear Repulsion	2334.79846170	Eh
Electronic Energy	-3452.65096109	Eh
One Electron Energy	-6159.90062573	Eh
Two Electron Energy	2707.24966464	Eh
Potential Energy	-2230.65704149	Eh
Kinetic Energy	1112.80454209	Eh
Virial Ratio	2.00453625
Dispersion correction	-0.027916958	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.41671	21.48010	-0.93662
y	-11.40517	11.16213	-0.24304
z	9.54575	-10.08293	-0.53718
μ [Debye]			2.81312

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85249939	Eh
Final Single Point Energy	-1117.88041635
CPCM Dielectric	-0.03202794	Eh
Nuclear Repulsion	2334.7984617	Eh
Dispersion correction	-0.027916958	Eh

Report data

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