Phenothrin_RS_CONF71_gas

Title:	Phenothrin_RS_CONF71_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410253
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_CONF71_gas
O	-1.160268	-0.043115	1.987657
O	-2.727923	1.232221	1.027705
O	3.688867	0.951869	-0.213784
C	-4.202084	-1.389149	0.323944
C	-3.149631	-1.269632	-0.724715
C	-2.771999	-1.150205	0.755811
C	-4.726256	-2.778955	0.607496
C	-5.263277	-0.327094	0.479087
C	-3.066228	-0.108892	-1.644801
C	-2.265783	0.145503	1.251411
C	-1.944140	0.336830	-2.209379
C	-1.949903	1.509431	-3.140358
C	-0.594212	-0.254329	-1.943972
C	-0.455371	1.122486	2.414790
C	0.428851	1.653589	1.320934
C	1.642370	1.025016	1.063416
C	0.042850	2.746357	0.553014
C	2.462119	1.486968	0.042559
C	0.872316	3.205683	-0.458915
C	2.077443	2.576976	-0.725923
C	3.890489	-0.394686	-0.138457
C	2.963415	-1.316209	-0.610543
C	5.105061	-0.821723	0.379432
C	3.263245	-2.668441	-0.555624
C	5.394765	-2.176453	0.419137
C	4.475355	-3.106483	-0.042760
H	-2.823313	-2.211792	-1.158590
H	-2.256228	-2.007539	1.173102
H	-5.121411	-2.849478	1.622362
H	-3.952295	-3.540174	0.498841
H	-5.533954	-3.030184	-0.082406
H	-4.914361	0.674791	0.251424
H	-5.642189	-0.317958	1.502378
H	-6.104346	-0.555239	-0.178838
H	-3.995850	0.400197	-1.876656
H	-1.547677	1.240028	-4.120223
H	-1.316525	2.310105	-2.750104
H	-2.951217	1.912428	-3.286276
H	0.066870	0.501576	-1.511893
H	-0.124484	-0.587862	-2.873034
H	-0.626057	-1.099212	-1.258355
H	0.143213	0.791161	3.263332
H	-1.146907	1.889770	2.765818
H	1.950003	0.178714	1.666756
H	-0.907110	3.226992	0.740619
H	0.573885	4.058199	-1.054779
H	2.727274	2.928473	-1.516465
H	2.019142	-0.985391	-1.023331
H	5.816173	-0.090095	0.739791
H	2.541360	-3.384386	-0.925765
H	6.344295	-2.504729	0.820800
H	4.702334	-4.163218	-0.006727

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	1.341566
O1	C14	1.427567
O2	C10	1.201904
O3	C18	1.362701
O3	C21	1.363648
C4	C8	1.509358
C4	C5	1.490512
C4	C7	1.512190
C4	C6	1.512860
C5	C9	1.483520
C5	H27	1.087381
C5	C6	1.532588
C6	H28	1.084054
C6	C10	1.476731
C7	H30	1.090998
C7	H29	1.091363
C7	H31	1.091539
C8	H33	1.091230
C8	H34	1.091931
C8	H32	1.085056
C9	C11	1.332853
C9	H35	1.084954
C11	C13	1.497403
C11	C12	1.497247
C12	H38	1.089187
C12	H37	1.092952
C12	H36	1.092931
C13	H40	1.093181
C13	H39	1.093213
C13	H41	1.088537
C14	H42	1.090001
C14	C15	1.503476
C14	H43	1.090948
C15	C16	1.390701
C15	C17	1.390266
C16	H44	1.083921
C16	C18	1.388358
C17	C19	1.386721
C17	H45	1.081032
C18	C20	1.388041
C19	C20	1.385243
C19	H46	1.082081
C20	H47	1.082029
C21	C22	1.389797
C21	C23	1.387716
C22	C24	1.386162
C22	H48	1.082352
C23	C25	1.385929
C23	H49	1.082044
C24	C26	1.387127
C24	H50	1.081989
C25	C26	1.386946
C25	H51	1.081991
C26	H52	1.081437

Total SCF energy

	Value	Units
Total Energy	-1117.84430199	Eh
Nuclear Repulsion	2334.07798096	Eh
Electronic Energy	-3451.92228294	Eh
One Electron Energy	-6156.94374633	Eh
Two Electron Energy	2705.02146339	Eh
Potential Energy	-2230.70748855	Eh
Kinetic Energy	1112.86318657	Eh
Virial Ratio	2.00447595
Dispersion correction	-0.028826367	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.81019	20.91797	0.10777
y	-6.98245	6.37986	-0.60259
z	-8.36445	8.41911	0.05466
μ [Debye]			1.56215

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.84430199	Eh
Final Single Point Energy	-1117.87312835
Nuclear Repulsion	2334.07798096	Eh
Dispersion correction	-0.028826367	Eh

Report data

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