Phenothrin_RR_CONF785_gas

Title:	Phenothrin_RR_CONF785_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417516
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_RR_CONF785_gas
O	0.046041	-2.161596	-1.159797
O	-0.449502	-2.886228	0.898176
O	2.175068	2.648205	-0.878502
C	-3.178167	-3.604229	-0.497568
C	-3.327038	-2.359850	0.326036
C	-2.199525	-2.457215	-0.676614
C	-4.127794	-3.847625	-1.646297
C	-2.757715	-4.876246	0.196770
C	-4.413317	-1.383325	0.104792
C	-0.803361	-2.532324	-0.195925
C	-5.308215	-0.972312	1.005585
C	-6.353903	0.040156	0.644651
C	-5.371416	-1.457777	2.421841
C	1.435597	-2.131415	-0.836359
C	1.809269	-0.873927	-0.103834
C	1.863888	0.328533	-0.798655
C	2.096635	-0.892945	1.254781
C	2.198941	1.501865	-0.141531
C	2.439245	0.283805	1.903186
C	2.491023	1.486572	1.217453
C	3.062542	3.650767	-0.619404
C	4.416295	3.404696	-0.422465
C	2.575582	4.949394	-0.617168
C	5.276681	4.471389	-0.215999
C	3.449256	6.007707	-0.418996
C	4.800313	5.774692	-0.211667
H	-2.997265	-2.472188	1.353453
H	-2.321868	-1.893985	-1.595325
H	-5.054503	-4.298420	-1.286940
H	-3.683302	-4.532123	-2.370652
H	-4.394110	-2.934896	-2.177358
H	-2.096976	-4.699603	1.041368
H	-2.245977	-5.548027	-0.495421
H	-3.641571	-5.398739	0.567190
H	-4.477548	-0.957726	-0.892512
H	-6.284894	0.922626	1.285963
H	-7.359358	-0.366322	0.782042
H	-6.265760	0.371841	-0.389268
H	-6.347066	-1.904695	2.627995
H	-5.257080	-0.627186	3.122317
H	-4.615576	-2.201814	2.662462
H	1.942689	-2.175285	-1.800458
H	1.720178	-3.015613	-0.263525
H	1.642050	0.363825	-1.858612
H	2.036692	-1.821957	1.805085
H	2.658157	0.269913	2.962600
H	2.750069	2.399779	1.737330
H	4.795294	2.390836	-0.434373
H	1.519298	5.122069	-0.775772
H	6.330560	4.279286	-0.063708
H	3.067111	7.019912	-0.419555
H	5.478394	6.601871	-0.051770

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	1.427021
O1	C10	1.337151
O2	C10	1.203130
O3	C21	1.363771
O3	C18	1.363008
C4	C5	1.499655
C4	C6	1.518367
C4	C7	1.510169
C4	C8	1.508944
C5	C9	1.477346
C5	H27	1.084876
C5	C6	1.511976
C6	C10	1.478505
C6	H28	1.084539
C7	H30	1.091238
C7	H31	1.089047
C7	H29	1.091395
C8	H33	1.091922
C8	H32	1.086796
C8	H34	1.091518
C9	C11	1.334617
C9	H35	1.086221
C11	C13	1.498483
C11	C12	1.499609
C12	H38	1.089391
C12	H37	1.093179
C12	H36	1.093068
C13	H40	1.092530
C13	H41	1.087559
C13	H39	1.092762
C14	C15	1.502498
C14	H43	1.091298
C14	H42	1.090208
C15	C17	1.388804
C15	C16	1.389845
C16	C18	1.385922
C16	H44	1.083497
C17	C19	1.386561
C17	H45	1.081430
C18	C20	1.390102
C19	C20	1.385482
C19	H46	1.081884
C20	H47	1.082277
C21	C22	1.389958
C21	C23	1.386927
C22	H48	1.082448
C22	C24	1.385903
C23	C25	1.386580
C23	H49	1.081993
C24	H50	1.082015
C24	C26	1.387640
C25	C26	1.386592
C25	H51	1.081940
C26	H52	1.081474

Total SCF energy

	Value	Units
Total Energy	-1117.84808280	Eh
Nuclear Repulsion	2151.72485427	Eh
Electronic Energy	-3269.57293707	Eh
One Electron Energy	-5792.32403870	Eh
Two Electron Energy	2522.75110163	Eh
Potential Energy	-2230.71023859	Eh
Kinetic Energy	1112.86215580	Eh
Virial Ratio	2.00448027
Dispersion correction	-0.022502536	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.74205	30.68674	-0.05531
y	-14.24688	14.43278	0.18589
z	4.25664	-4.36779	-0.11115
μ [Debye]			0.56820

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8480828	Eh
Final Single Point Energy	-1117.87058534
Nuclear Repulsion	2151.72485427	Eh
Dispersion correction	-0.022502536	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License