Phenothrin_RS_CONF312_gas

Title:	Phenothrin_RS_CONF312_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417100
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_CONF312_gas
O	-1.395643	1.196802	-1.038736
O	-1.438491	1.002946	1.189069
O	3.672345	0.714824	-1.420618
C	-1.682450	-2.051581	0.658493
C	-3.087236	-1.555681	0.664718
C	-2.042211	-0.858054	-0.204261
C	-1.393368	-3.321778	-0.107480
C	-0.810762	-1.891485	1.879192
C	-3.701267	-0.904294	1.848021
C	-1.598452	0.515157	0.104340
C	-4.682290	-0.003733	1.800166
C	-5.276048	0.573076	3.048569
C	-5.256102	0.520875	0.519810
C	-0.868529	2.507725	-0.914358
C	0.597494	2.510337	-0.575956
C	1.448947	1.571118	-1.143091
C	1.117662	3.484351	0.266704
C	2.805352	1.604807	-0.852922
C	2.477661	3.525459	0.529038
C	3.329901	2.580644	-0.019979
C	3.432480	-0.622418	-1.324220
C	2.764535	-1.196561	-0.248682
C	3.938859	-1.421436	-2.341596
C	2.613584	-2.574710	-0.202351
C	3.780686	-2.795982	-2.279103
C	3.115163	-3.381666	-1.211907
H	-3.782149	-2.144648	0.070615
H	-2.110309	-1.061708	-1.266588
H	-1.553738	-4.196658	0.525091
H	-0.358317	-3.340889	-0.453178
H	-2.035513	-3.426516	-0.982748
H	-0.935414	-2.756311	2.534024
H	-1.024281	-0.995895	2.454526
H	0.240334	-1.849035	1.588518
H	-3.333371	-1.212860	2.821137
H	-4.826510	0.153325	3.947295
H	-6.352935	0.392284	3.094249
H	-5.138681	1.656621	3.080524
H	-4.790234	0.091732	-0.364760
H	-5.136459	1.605746	0.464164
H	-6.329617	0.324648	0.462840
H	-1.428480	3.089481	-0.178571
H	-1.028240	2.964427	-1.892720
H	1.061050	0.807653	-1.806610
H	0.456586	4.208244	0.726387
H	2.877022	4.286704	1.185860
H	4.390848	2.593601	0.191030
H	2.371068	-0.581535	0.550571
H	4.457141	-0.959550	-3.171587
H	2.104191	-3.020268	0.642401
H	4.178687	-3.411985	-3.074642
H	2.993854	-4.455214	-1.164417

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	1.418393
O1	C10	1.346252
O2	C10	1.200068
O3	C21	1.362000
O3	C18	1.366025
C4	C5	1.489758
C4	C7	1.511186
C4	C6	1.516008
C4	C8	1.508501
C5	C9	1.483760
C5	H27	1.087541
C5	C6	1.527706
C6	H28	1.083813
C6	C10	1.475759
C7	H31	1.090603
C7	H29	1.091458
C7	H30	1.091422
C8	H34	1.091374
C8	H33	1.085671
C8	H32	1.091910
C9	C11	1.332556
C9	H35	1.085134
C11	C13	1.497927
C11	C12	1.497921
C12	H38	1.092685
C12	H37	1.092913
C12	H36	1.089029
C13	H39	1.087962
C13	H40	1.092866
C13	H41	1.092788
C14	C15	1.504575
C14	H42	1.092414
C14	H43	1.091456
C15	C16	1.388793
C15	C17	1.389012
C16	C18	1.387504
C16	H44	1.083328
C17	H45	1.082752
C17	C19	1.385679
C18	C20	1.386075
C19	H46	1.081849
C19	C20	1.385788
C20	H47	1.081805
C21	C23	1.389210
C21	C22	1.390170
C22	C24	1.387165
C22	H48	1.082533
C23	H49	1.082054
C23	C25	1.385027
C24	H50	1.082409
C24	C26	1.386349
C25	C26	1.387391
C25	H51	1.082011
C26	H52	1.081423

Total SCF energy

	Value	Units
Total Energy	-1117.84310295	Eh
Nuclear Repulsion	2318.22187243	Eh
Electronic Energy	-3436.06497538	Eh
One Electron Energy	-6125.28082311	Eh
Two Electron Energy	2689.21584773	Eh
Potential Energy	-2230.70884849	Eh
Kinetic Energy	1112.86574554	Eh
Virial Ratio	2.00447256
Dispersion correction	-0.027159778	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.50628	23.04045	-0.46583
y	-10.29407	10.11176	-0.18231
z	10.15233	-10.43705	-0.28473
μ [Debye]			1.46303

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84310295	Eh
Final Single Point Energy	-1117.87026273
Nuclear Repulsion	2318.22187243	Eh
Dispersion correction	-0.027159778	Eh

Report data

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