Phenothrin_RS_CONF192_gas

Title:	Phenothrin_RS_CONF192_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417146
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_CONF192_gas
O	-2.344711	0.682047	-1.310608
O	-3.100631	2.584152	-0.409953
O	3.148831	-0.414551	-1.279106
C	-4.753159	-0.775217	-0.257464
C	-3.854162	-0.675429	0.928905
C	-4.212583	0.583123	0.134521
C	-6.229891	-0.951831	0.022324
C	-4.323701	-1.503634	-1.508627
C	-2.469648	-1.210123	0.942282
C	-3.177695	1.390176	-0.549026
C	-1.488819	-0.739707	1.712439
C	-0.112547	-1.326196	1.672924
C	-1.655647	0.418691	2.646853
C	-1.291064	1.363896	-1.991407
C	-0.009153	1.360887	-1.205617
C	0.993509	0.460936	-1.536334
C	0.196174	2.259982	-0.161269
C	2.200907	0.463102	-0.848089
C	1.397966	2.247912	0.526556
C	2.409954	1.358873	0.191489
C	4.109776	-0.849273	-0.409225
C	5.439114	-0.657917	-0.750885
C	3.769962	-1.510591	0.764388
C	6.435599	-1.135752	0.088078
C	4.773994	-1.976625	1.597388
C	6.108942	-1.790811	1.265268
H	-4.357923	-0.715744	1.891596
H	-4.927931	1.237877	0.618818
H	-6.831867	-0.566499	-0.802527
H	-6.540819	-0.431213	0.928989
H	-6.474209	-2.008136	0.148378
H	-4.808768	-1.074900	-2.386997
H	-4.637111	-2.547271	-1.440565
H	-3.253282	-1.489710	-1.684075
H	-2.252839	-2.044306	0.283154
H	0.611170	-0.564603	1.371872
H	-0.040575	-2.157598	0.972258
H	0.194521	-1.684485	2.659184
H	-1.436070	0.122514	3.675932
H	-2.655361	0.847272	2.626572
H	-0.949427	1.212710	2.392671
H	-1.591903	2.383767	-2.233974
H	-1.156664	0.818260	-2.925473
H	0.851981	-0.247142	-2.344120
H	-0.575442	2.971152	0.100124
H	1.563094	2.952827	1.330899
H	3.348487	1.376643	0.729657
H	5.685668	-0.142340	-1.669692
H	2.729374	-1.664652	1.020416
H	7.473157	-0.987025	-0.180067
H	4.509082	-2.494129	2.509883
H	6.888528	-2.158562	1.918428

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	1.332410
O1	C14	1.427788
O2	C10	1.204516
O3	C18	1.361841
O3	C21	1.367147
C4	C7	1.513344
C4	C8	1.510111
C4	C5	1.491853
C4	C6	1.513592
C5	C9	1.484236
C5	H27	1.087278
C5	C6	1.530838
C6	H28	1.083960
C6	C10	1.479718
C7	H30	1.090762
C7	H31	1.091495
C7	H29	1.091437
C8	H33	1.091804
C8	H34	1.084792
C8	H32	1.091163
C9	C11	1.332839
C9	H35	1.085042
C11	C13	1.497614
C11	C12	1.496548
C12	H38	1.093330
C12	H37	1.089652
C12	H36	1.092896
C13	H41	1.092621
C13	H39	1.093132
C13	H40	1.087898
C14	H42	1.090633
C14	H43	1.090074
C14	C15	1.503586
C15	C17	1.393267
C15	C16	1.387306
C16	C18	1.389783
C16	H44	1.083477
C17	H45	1.081425
C17	C19	1.384757
C18	C20	1.388103
C19	H46	1.082192
C19	C20	1.388085
C20	H47	1.082028
C21	C22	1.385817
C21	C23	1.389310
C22	H48	1.082042
C22	C24	1.387504
C23	H49	1.082640
C23	C25	1.385336
C24	C26	1.386212
C24	H50	1.081919
C25	C26	1.388134
C25	H51	1.081959
C26	H52	1.081487

Total SCF energy

	Value	Units
Total Energy	-1117.84049289	Eh
Nuclear Repulsion	2313.60234358	Eh
Electronic Energy	-3431.44283647	Eh
One Electron Energy	-6115.81086275	Eh
Two Electron Energy	2684.36802627	Eh
Potential Energy	-2230.70500243	Eh
Kinetic Energy	1112.86450953	Eh
Virial Ratio	2.00447133
Dispersion correction	-0.029512561	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.21122	17.59945	0.38823
y	-8.32180	7.62334	-0.69846
z	8.81359	-8.52465	0.28893
μ [Debye]			2.15986

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84049289	Eh
Final Single Point Energy	-1117.87000546
Nuclear Repulsion	2313.60234358	Eh
Dispersion correction	-0.029512561	Eh

Report data

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