Phenothrin_RS_CONF228_gas

Title:	Phenothrin_RS_CONF228_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462048
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_RS_CONF228_gas
O	-1.904332	0.669144	-1.750991
O	-2.990830	-1.125341	-0.975476
O	3.036013	0.872845	0.222485
C	-5.109979	0.848181	0.109737
C	-4.035193	0.850749	1.141741
C	-3.680977	1.078609	-0.331443
C	-5.995220	2.071894	0.039304
C	-5.846011	-0.423844	-0.233388
C	-3.613256	-0.374109	1.865251
C	-2.864865	0.068788	-1.031580
C	-2.390320	-0.584348	2.352389
C	-2.050422	-1.843083	3.090061
C	-1.257217	0.379266	2.183933
C	-0.935493	-0.174396	-2.370115
C	0.123643	-0.596946	-1.390319
C	1.127388	0.301559	-1.041564
C	0.109192	-1.859635	-0.811818
C	2.099774	-0.059438	-0.124812
C	1.089317	-2.215113	0.104841
C	2.086949	-1.321091	0.457459
C	4.360119	0.602222	0.048388
C	4.834222	-0.327704	-0.869589
C	5.248926	1.345277	0.816350
C	6.203229	-0.509685	-1.006018
C	6.611908	1.156477	0.662549
C	7.098199	0.225944	-0.245515
H	-3.961146	1.764263	1.726880
H	-3.429707	2.099642	-0.594187
H	-6.412988	2.195236	-0.961330
H	-5.453092	2.985501	0.286809
H	-6.828094	1.982983	0.739169
H	-6.698681	-0.541461	0.438449
H	-5.230916	-1.315082	-0.161638
H	-6.236041	-0.373842	-1.251432
H	-4.366647	-1.140677	2.014406
H	-1.698620	-1.626170	4.102238
H	-1.241161	-2.377003	2.584484
H	-2.903048	-2.517249	3.166651
H	-1.543922	1.292090	1.665645
H	-0.444668	-0.081520	1.615876
H	-0.837310	0.661038	3.152870
H	-0.500687	0.435602	-3.161960
H	-1.410108	-1.041706	-2.831676
H	1.157587	1.291377	-1.481052
H	-0.676917	-2.557407	-1.064619
H	1.071747	-3.197721	0.557691
H	2.846950	-1.596824	1.177709
H	4.150019	-0.903862	-1.478604
H	4.864496	2.067959	1.524166
H	6.568333	-1.233777	-1.722633
H	7.298496	1.739226	1.262587
H	8.163278	0.077928	-0.360250

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	1.426017
O1	C10	1.341866
O2	C10	1.202064
O3	C18	1.366130
O3	C21	1.362646
C4	C6	1.513203
C4	C7	1.511981
C4	C5	1.490035
C4	C8	1.509147
C5	H27	1.087372
C5	C6	1.532208
C5	C9	1.483838
C6	C10	1.475117
C6	H28	1.083826
C7	H30	1.090798
C7	H29	1.091335
C7	H31	1.091511
C8	H33	1.085263
C8	H34	1.091347
C8	H32	1.091900
C9	H35	1.085114
C9	C11	1.333070
C11	C12	1.498034
C11	C13	1.496947
C12	H36	1.093306
C12	H37	1.093427
C12	H38	1.089650
C13	H39	1.088150
C13	H41	1.092958
C13	H40	1.093274
C14	C15	1.503435
C14	H42	1.090033
C14	H43	1.091112
C15	C17	1.388977
C15	C16	1.391562
C16	C18	1.384300
C16	H44	1.083421
C17	C19	1.388263
C17	H45	1.081093
C18	C20	1.389594
C19	C20	1.385238
C19	H46	1.082081
C20	H47	1.082770
C21	C23	1.389919
C21	C22	1.390042
C22	C24	1.387772
C22	H48	1.082123
C23	C25	1.384565
C23	H49	1.082155
C24	H50	1.082196
C24	C26	1.385816
C25	H51	1.082148
C25	C26	1.388147
C26	H52	1.081419

Total SCF energy

	Value	Units
Total Energy	-1117.84420586	Eh
Nuclear Repulsion	2269.87840111	Eh
Electronic Energy	-3387.72260698	Eh
One Electron Energy	-6028.69008244	Eh
Two Electron Energy	2640.96747547	Eh
Potential Energy	-2230.70091072	Eh
Kinetic Energy	1112.85670486	Eh
Virial Ratio	2.00448171
Dispersion correction	-0.027313594	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.25999	21.51481	0.25482
y	-0.97821	1.11598	0.13777
z	9.39572	-9.44070	-0.04499
μ [Debye]			0.74513

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84420586	Eh
Final Single Point Energy	-1117.87151946
Nuclear Repulsion	2269.87840111	Eh
Dispersion correction	-0.027313594	Eh

Report data

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