Phenothrin_RR_CONF50_gas

Title:	Phenothrin_RR_CONF50_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417558
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_CONF50_gas
O	0.682104	-2.132698	-1.460837
O	0.102696	-3.062076	0.489377
O	2.607546	2.265452	0.326791
C	-2.824502	-2.529007	-0.505414
C	-2.380549	-1.446780	0.423732
C	-1.510695	-1.824498	-0.771464
C	-3.920160	-2.252178	-1.508526
C	-2.846941	-3.948816	0.007232
C	-3.016836	-0.118244	0.505568
C	-0.190825	-2.423083	-0.486278
C	-2.796542	0.799518	1.452292
C	-3.551434	2.095424	1.460829
C	-1.811876	0.644286	2.572012
C	2.057846	-2.372329	-1.174006
C	2.567153	-1.369972	-0.175569
C	2.369731	-0.016053	-0.425286
C	3.189309	-1.772064	0.996387
C	2.767060	0.925370	0.511894
C	3.621474	-0.820952	1.909283
C	3.402660	0.526308	1.681243
C	1.531144	2.763593	-0.346904
C	1.748599	3.904840	-1.106956
C	0.256311	2.215783	-0.253425
C	0.689122	4.498954	-1.774098
C	-0.790856	2.812566	-0.939190
C	-0.583782	3.953373	-1.700571
H	-1.979890	-1.823066	1.358528
H	-1.517509	-1.133761	-1.606927
H	-4.902777	-2.334561	-1.040480
H	-3.877669	-2.978562	-2.321493
H	-3.847937	-1.262551	-1.958603
H	-2.087975	-4.138572	0.761344
H	-2.694148	-4.658162	-0.808384
H	-3.821282	-4.161515	0.450965
H	-3.746263	0.121885	-0.262263
H	-4.120950	2.209489	2.386762
H	-4.252083	2.169268	0.629413
H	-2.870577	2.948615	1.407144
H	-2.323232	0.618819	3.537713
H	-1.136788	1.502786	2.603907
H	-1.196916	-0.249718	2.494485
H	2.563470	-2.261350	-2.133832
H	2.218519	-3.392835	-0.821328
H	1.887752	0.298033	-1.343100
H	3.318293	-2.825932	1.205007
H	4.108600	-1.133219	2.823364
H	3.715952	1.271732	2.400115
H	2.745231	4.322106	-1.165492
H	0.070471	1.328690	0.338264
H	0.865450	5.389767	-2.362404
H	-1.775862	2.370478	-0.867897
H	-1.406716	4.413297	-2.230704

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	1.425609
O1	C10	1.340184
O2	C10	1.202651
O3	C18	1.362178
O3	C21	1.364057
C4	C6	1.514333
C4	C5	1.493861
C4	C8	1.509691
C4	C7	1.511071
C5	C6	1.525716
C5	H27	1.084418
C5	C9	1.475319
C6	H28	1.084049
C6	C10	1.477055
C7	H31	1.089563
C7	H29	1.091508
C7	H30	1.091034
C8	H34	1.091549
C8	H32	1.086610
C8	H33	1.091672
C9	C11	1.336826
C9	H35	1.085951
C11	C12	1.499769
C11	C13	1.499145
C12	H36	1.093028
C12	H38	1.092878
C12	H37	1.089777
C13	H41	1.087855
C13	H39	1.093029
C13	H40	1.092604
C14	C15	1.503659
C14	H43	1.091618
C14	H42	1.090522
C15	C17	1.386448
C15	C16	1.390838
C16	H44	1.083206
C16	C18	1.386526
C17	H45	1.082034
C17	C19	1.387357
C18	C20	1.389466
C19	H46	1.081826
C19	C20	1.383832
C20	H47	1.081936
C21	C23	1.390695
C21	C22	1.388312
C22	H48	1.082041
C22	C24	1.385836
C23	C25	1.386716
C23	H49	1.082389
C24	H50	1.082009
C24	C26	1.386849
C25	C26	1.387091
C25	H51	1.082017
C26	H52	1.081569

Total SCF energy

	Value	Units
Total Energy	-1117.84699856	Eh
Nuclear Repulsion	2352.55195419	Eh
Electronic Energy	-3470.39895275	Eh
One Electron Energy	-6193.72760435	Eh
Two Electron Energy	2723.32865160	Eh
Potential Energy	-2230.70832090	Eh
Kinetic Energy	1112.86132234	Eh
Virial Ratio	2.00448005
Dispersion correction	-0.028204536	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.66008	24.22575	-0.43433
y	-3.27265	3.48496	0.21231
z	3.42933	-3.76600	-0.33667
μ [Debye]			1.49744

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84699856	Eh
Final Single Point Energy	-1117.8752031
Nuclear Repulsion	2352.55195419	Eh
Dispersion correction	-0.028204536	Eh

Report data

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