Resmethrin_RS_CONF43_gas

Title:	Resmethrin_RS_CONF43_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404893
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RS_CONF43_gas
O	2.031309	2.118351	-0.976757
O	2.358401	1.269692	1.064167
O	-2.281752	2.700260	-0.528723
C	3.984705	-0.965587	-0.349831
C	2.565058	-1.421920	-0.501215
C	2.961340	0.007099	-0.888074
C	4.602087	-0.801922	1.017477
C	4.970629	-1.479377	-1.374314
C	1.685373	-1.715784	0.644432
C	2.439764	1.166944	-0.134208
C	0.877062	-2.773506	0.766731
C	0.036805	-2.950910	1.997227
C	0.727313	-3.871305	-0.243225
C	1.332146	3.239390	-0.419917
C	-0.099064	2.910753	-0.185245
C	-0.669049	2.142442	0.879925
C	-1.135666	3.216571	-1.000941
C	-1.991247	2.039210	0.612655
C	-3.087182	1.278503	1.262875
C	-3.500073	0.066850	0.455823
C	-4.831671	-0.147694	0.125979
C	-2.547341	-0.855774	0.031533
C	-5.211022	-1.261123	-0.611461
C	-2.923416	-1.966925	-0.705228
C	-4.257286	-2.174677	-1.029604
H	2.386960	-2.037710	-1.375617
H	3.004515	0.181515	-1.956815
H	5.423211	-0.084232	0.979538
H	3.906713	-0.463099	1.777697
H	5.014805	-1.758878	1.341739
H	5.811804	-0.792861	-1.486319
H	5.369961	-2.448313	-1.069146
H	4.513411	-1.605286	-2.356961
H	1.705594	-1.010997	1.465895
H	0.196975	-2.152036	2.720261
H	0.257100	-3.900285	2.492336
H	-1.027724	-2.968536	1.748162
H	1.097167	-4.816158	0.163443
H	1.256523	-3.689570	-1.175840
H	-0.325403	-4.034452	-0.485800
H	1.426251	4.025777	-1.168127
H	1.820811	3.579188	0.493960
H	-0.149198	1.711558	1.718978
H	-1.198280	3.779008	-1.918923
H	-3.954928	1.921415	1.432836
H	-2.737015	0.966737	2.249871
H	-5.582567	0.566809	0.441916
H	-1.499504	-0.699521	0.263479
H	-6.253028	-1.408540	-0.863853
H	-2.168588	-2.668889	-1.035663
H	-4.548901	-3.040490	-1.609423

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	1.334878
O1	C14	1.433746
O2	C10	1.205521
O3	C18	1.350601
O3	C17	1.342788
C4	C6	1.510993
C4	C7	1.509132
C4	C5	1.498851
C4	C8	1.511817
C5	H26	1.084203
C5	C9	1.474011
C5	C6	1.532578
C6	C10	1.478376
C6	H27	1.083740
C7	H29	1.084565
C7	H28	1.091221
C7	H30	1.091443
C8	H33	1.091099
C8	H32	1.091527
C8	H31	1.091524
C9	H34	1.082559
C9	C11	1.336824
C11	C13	1.499199
C11	C12	1.500541
C12	H36	1.093149
C12	H37	1.093419
C12	H35	1.089327
C13	H38	1.093123
C13	H39	1.087594
C13	H40	1.092552
C14	H41	1.089531
C14	H42	1.090609
C14	C15	1.487090
C15	C17	1.354041
C15	C16	1.431702
C16	C18	1.352885
C16	H43	1.076994
C17	H44	1.078400
C18	C19	1.484094
C19	H46	1.092692
C19	H45	1.093255
C19	C20	1.513246
C20	C21	1.388517
C20	C22	1.392464
C21	H47	1.083594
C21	C23	1.388326
C22	H48	1.084517
C22	C24	1.385246
C23	C25	1.385293
C23	H49	1.082225
C24	C25	1.388377
C24	H50	1.082454
C25	H51	1.082064

Total SCF energy

	Value	Units
Total Energy	-1079.73023581	Eh
Nuclear Repulsion	2192.13219033	Eh
Electronic Energy	-3271.86242614	Eh
One Electron Energy	-5822.62655772	Eh
Two Electron Energy	2550.76413158	Eh
Potential Energy	-2154.63764762	Eh
Kinetic Energy	1074.90741181	Eh
Virial Ratio	2.00448673
Dispersion correction	-0.025964129	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.02268	-12.95910	0.06358
y	-21.23565	20.96972	-0.26592
z	2.61093	-3.04917	-0.43825
μ [Debye]			1.31295

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73023581	Eh
Final Single Point Energy	-1079.75619994
Nuclear Repulsion	2192.13219033	Eh
Dispersion correction	-0.025964129	Eh

Report data

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