Phenothrin_RR_CONF255_gas

Title:	Phenothrin_RR_CONF255_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461561
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_RR_CONF255_gas
O	0.264067	-2.354942	0.858346
O	0.190724	-3.251191	-1.186929
O	2.723104	2.198499	0.224145
C	-2.775984	-2.113656	0.731631
C	-2.156458	-0.844757	0.242011
C	-1.742412	-2.166184	-0.376457
C	-4.183868	-2.438337	0.286591
C	-2.479206	-2.605823	2.127204
C	-2.929627	0.154408	-0.537561
C	-0.352087	-2.662497	-0.290351
C	-2.600850	0.678195	-1.720588
C	-3.476893	1.703131	-2.377092
C	-1.367152	0.320802	-2.493885
C	1.678406	-2.542331	0.898609
C	2.371763	-1.451590	0.131858
C	2.223547	-0.135331	0.555717
C	3.120403	-1.730139	-1.002806
C	2.811447	0.894974	-0.162697
C	3.729047	-0.696085	-1.698742
C	3.570895	0.617798	-1.291932
C	1.558289	2.695826	0.731207
C	0.308383	2.319183	0.252717
C	1.667526	3.657547	1.726028
C	-0.828667	2.910479	0.781264
C	0.522547	4.246912	2.238757
C	-0.729914	3.874218	1.774091
H	-1.422080	-0.414808	0.920184
H	-2.155002	-2.369991	-1.357943
H	-4.392491	-2.079976	-0.721280
H	-4.915219	-1.982937	0.957545
H	-4.350155	-3.516660	0.299640
H	-3.236609	-2.225908	2.815344
H	-1.509626	-2.287595	2.498412
H	-2.516029	-3.695890	2.171686
H	-3.844623	0.504580	-0.065740
H	-2.936784	2.642110	-2.521793
H	-4.371651	1.916207	-1.793346
H	-3.793529	1.370950	-3.368817
H	-0.825076	1.223868	-2.784365
H	-1.628556	-0.190555	-3.423951
H	-0.678627	-0.319263	-1.948620
H	1.955863	-3.528051	0.522721
H	1.934140	-2.497049	1.957515
H	1.643875	0.084352	1.444674
H	3.213755	-2.750524	-1.349274
H	4.314410	-0.912225	-2.582349
H	4.029946	1.430369	-1.839252
H	0.214235	1.574550	-0.526702
H	2.647604	3.941392	2.086402
H	-1.795942	2.606568	0.402961
H	0.613332	4.997755	3.012558
H	-1.621639	4.332271	2.179738

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	1.339306
O1	C14	1.427267
O2	C10	1.202105
O3	C21	1.364273
O3	C18	1.362582
C4	C8	1.509281
C4	C5	1.494538
C4	C7	1.511825
C4	C6	1.516209
C5	C6	1.516610
C5	H27	1.088157
C5	C9	1.484538
C6	H28	1.084012
C6	C10	1.478764
C7	H29	1.089839
C7	H31	1.091147
C7	H30	1.091990
C8	H33	1.085887
C8	H32	1.091573
C8	H34	1.091595
C9	C11	1.334916
C9	H35	1.087407
C11	C13	1.499243
C11	C12	1.499648
C12	H36	1.092858
C12	H37	1.089382
C12	H38	1.092758
C13	H40	1.093088
C13	H39	1.092590
C13	H41	1.086768
C14	H43	1.090290
C14	C15	1.502786
C14	H42	1.090834
C15	C16	1.390742
C15	C17	1.387629
C16	C18	1.386821
C16	H44	1.083755
C17	H45	1.081638
C17	C19	1.387098
C18	C20	1.388798
C19	H46	1.081724
C19	C20	1.384484
C20	H47	1.081924
C21	C23	1.387987
C21	C22	1.390352
C22	H48	1.082052
C22	C24	1.386317
C23	H49	1.082123
C23	C25	1.386080
C24	C26	1.387174
C24	H50	1.082172
C25	C26	1.386894
C25	H51	1.082024
C26	H52	1.081451

Total SCF energy

	Value	Units
Total Energy	-1117.84328656	Eh
Nuclear Repulsion	2372.04035865	Eh
Electronic Energy	-3489.88364521	Eh
One Electron Energy	-6232.58181141	Eh
Two Electron Energy	2742.69816620	Eh
Potential Energy	-2230.71069951	Eh
Kinetic Energy	1112.86741295	Eh
Virial Ratio	2.00447122
Dispersion correction	-0.029761714	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.83961	23.30723	-0.53238
y	-2.03697	2.35939	0.32242
z	-2.94108	3.35687	0.41579
μ [Debye]			1.90257

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84328656	Eh
Final Single Point Energy	-1117.87304827
Nuclear Repulsion	2372.04035865	Eh
Dispersion correction	-0.029761714	Eh

Report data

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