Phenothrin_RS_CONF96_gas

Title:	Phenothrin_RS_CONF96_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406101
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_CONF96_gas
O	-2.121180	2.018778	0.414481
O	-2.705430	0.869508	-1.410240
O	3.078818	1.207256	0.875633
C	-4.698694	-0.670787	0.363721
C	-3.392731	-1.309506	0.690144
C	-3.532453	0.214974	0.745874
C	-5.782302	-0.766427	1.413747
C	-5.249436	-0.702207	-1.041414
C	-2.530700	-1.956115	-0.329098
C	-2.773453	1.033342	-0.221905
C	-1.204795	-2.049098	-0.231031
C	-0.379099	-2.689433	-1.303069
C	-0.429513	-1.474480	0.913905
C	-1.298482	2.864682	-0.386022
C	0.003287	2.214291	-0.766220
C	0.957259	1.957410	0.213009
C	0.267231	1.864180	-2.083457
C	2.170056	1.377956	-0.126761
C	1.486498	1.294258	-2.417733
C	2.446498	1.051107	-1.449350
C	3.865496	0.094895	0.922536
C	3.419868	-1.162581	0.531508
C	5.143122	0.254097	1.442279
C	4.263869	-2.254534	0.662864
C	5.971478	-0.848560	1.577382
C	5.540220	-2.107042	1.184957
H	-3.333428	-1.756714	1.679608
H	-3.570091	0.641085	1.741965
H	-6.487841	0.061500	1.324119
H	-5.375928	-0.747096	2.426091
H	-6.343556	-1.695837	1.301809
H	-4.485133	-0.679606	-1.811101
H	-5.909214	0.150403	-1.210062
H	-5.844380	-1.607982	-1.175483
H	-3.018857	-2.368938	-1.205355
H	0.212983	-3.518440	-0.906567
H	0.326291	-1.967689	-1.724758
H	-0.990694	-3.072402	-2.118917
H	0.304119	-2.189427	1.294159
H	-1.057121	-1.166538	1.747802
H	0.127238	-0.592371	0.585931
H	-1.115551	3.739094	0.239045
H	-1.835512	3.194347	-1.277516
H	0.766853	2.211914	1.249032
H	-0.482453	2.031136	-2.844698
H	1.695984	1.035814	-3.447292
H	3.399233	0.616138	-1.722079
H	2.422995	-1.296245	0.132886
H	5.475834	1.238771	1.743167
H	3.911461	-3.231736	0.359645
H	6.964917	-0.718471	1.985850
H	6.191108	-2.964587	1.287057

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	1.342211
O1	C14	1.425900
O2	C10	1.201503
O3	C21	1.363235
O3	C18	1.363738
C4	C6	1.513516
C4	C5	1.489984
C4	C8	1.509539
C4	C7	1.511922
C5	H27	1.087452
C5	C9	1.483258
C5	C6	1.531884
C6	H28	1.084059
C6	C10	1.477296
C7	H30	1.091033
C7	H31	1.091485
C7	H29	1.091458
C8	H32	1.084937
C8	H34	1.091953
C8	H33	1.091189
C9	C11	1.332774
C9	H35	1.084687
C11	C12	1.497020
C11	C13	1.497373
C12	H37	1.093760
C12	H36	1.093173
C12	H38	1.089184
C13	H40	1.088166
C13	H39	1.092684
C13	H41	1.093460
C14	H42	1.090307
C14	H43	1.091715
C14	C15	1.504048
C15	C17	1.388293
C15	C16	1.391021
C16	C18	1.386394
C16	H44	1.083684
C17	C19	1.386782
C17	H45	1.081383
C18	C20	1.390141
C19	H46	1.081975
C19	C20	1.385095
C20	H47	1.082258
C21	C23	1.388455
C21	C22	1.390228
C22	C24	1.386345
C22	H48	1.081906
C23	H49	1.082041
C23	C25	1.385741
C24	C26	1.386869
C24	H50	1.082154
C25	H51	1.081984
C25	C26	1.386996
C26	H52	1.081417

Total SCF energy

	Value	Units
Total Energy	-1117.84272667	Eh
Nuclear Repulsion	2321.89582901	Eh
Electronic Energy	-3439.73855568	Eh
One Electron Energy	-6132.64328641	Eh
Two Electron Energy	2692.90473073	Eh
Potential Energy	-2230.70851462	Eh
Kinetic Energy	1112.86578795	Eh
Virial Ratio	2.00447218
Dispersion correction	-0.028852333	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.31259	17.41015	0.09756
y	-14.06926	13.89983	-0.16944
z	-0.42393	0.66021	0.23628
μ [Debye]			0.77953

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84272667	Eh
Final Single Point Energy	-1117.871579
Nuclear Repulsion	2321.89582901	Eh
Dispersion correction	-0.028852333	Eh

Report data

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