Resmethrin_RR_CONF413_gas

Title:	Resmethrin_RR_CONF413_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445529
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_RR_CONF413_gas
O	1.465523	-1.482450	0.929005
O	1.711500	-1.691636	-1.286246
O	-2.462825	-2.985506	-0.669995
C	1.617227	1.479778	-0.913977
C	2.944689	1.003242	-1.406771
C	2.331485	0.346660	-0.195944
C	1.537198	2.783050	-0.156320
C	0.384377	1.187814	-1.734484
C	4.176741	1.822698	-1.269657
C	1.818376	-1.037531	-0.282974
C	5.393320	1.339298	-1.014683
C	6.587395	2.238602	-0.911188
C	5.673401	-0.119163	-0.817818
C	0.791825	-2.737948	0.986173
C	-0.602056	-2.626532	0.480010
C	-1.591810	-1.675967	0.886815
C	-1.191752	-3.382295	-0.471854
C	-2.697585	-1.940010	0.151733
C	-4.051059	-1.321011	0.092808
C	-4.074637	0.027254	0.760359
C	-3.451173	1.115781	0.155600
C	-4.696014	0.212313	1.987990
C	-3.450731	2.359856	0.763786
C	-4.700269	1.458527	2.600758
C	-4.078023	2.535059	1.990331
H	2.893739	0.390876	-2.304188
H	2.749211	0.611930	0.769097
H	2.420505	2.962781	0.456537
H	0.668522	2.786822	0.504498
H	1.433603	3.625346	-0.843828
H	-0.493398	1.090076	-1.091778
H	0.472267	0.273497	-2.316966
H	0.198978	2.008255	-2.430549
H	4.069408	2.893719	-1.417754
H	6.323513	3.287788	-1.038766
H	7.077371	2.130372	0.059745
H	7.336033	1.985809	-1.666194
H	4.796218	-0.745942	-0.961257
H	6.441707	-0.459009	-1.516671
H	6.063974	-0.307916	0.185591
H	0.803845	-3.003441	2.043740
H	1.342717	-3.506440	0.439272
H	-1.484383	-0.891786	1.618565
H	-0.832254	-4.193034	-1.084312
H	-4.789009	-1.981220	0.559542
H	-4.356330	-1.223054	-0.953696
H	-2.959515	0.983755	-0.801273
H	-5.183655	-0.625684	2.471647
H	-2.963803	3.195873	0.278683
H	-5.191569	1.585900	3.556427
H	-4.081152	3.506757	2.466248

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	1.425978
O1	C10	1.338414
O2	C10	1.202427
O3	C17	1.346227
O3	C18	1.350337
C4	C7	1.509625
C4	C5	1.494017
C4	C6	1.519767
C4	C8	1.509435
C5	C9	1.486022
C5	C6	1.507720
C5	H26	1.087633
C6	H27	1.084512
C6	C10	1.478797
C7	H29	1.091464
C7	H28	1.090013
C7	H30	1.092182
C8	H33	1.091789
C8	H32	1.087651
C8	H31	1.092297
C9	C11	1.333699
C9	H34	1.086526
C11	C12	1.498424
C11	C13	1.498102
C12	H36	1.092932
C12	H35	1.089358
C12	H37	1.092885
C13	H38	1.087601
C13	H39	1.092788
C13	H40	1.093163
C14	H42	1.092320
C14	H41	1.090449
C14	C15	1.487118
C15	C16	1.431320
C15	C17	1.350912
C16	H43	1.077932
C16	C18	1.353810
C17	H44	1.077795
C18	C19	1.489471
C19	H46	1.094512
C19	C20	1.504659
C19	H45	1.094663
C20	C22	1.388321
C20	C21	1.392599
C21	H47	1.083865
C21	C23	1.384779
C22	C24	1.388723
C22	H48	1.083493
C23	H49	1.082288
C23	C25	1.388742
C24	H50	1.082083
C24	C25	1.385183
C25	H51	1.081991

Total SCF energy

	Value	Units
Total Energy	-1079.73094727	Eh
Nuclear Repulsion	2143.67259682	Eh
Electronic Energy	-3223.40354410	Eh
One Electron Energy	-5725.67271403	Eh
Two Electron Energy	2502.26916994	Eh
Potential Energy	-2154.64753851	Eh
Kinetic Energy	1074.91659124	Eh
Virial Ratio	2.00447882
Dispersion correction	-0.025048139	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.03157	-20.06552	-0.03395
y	16.80486	-16.38647	0.41839
z	-2.89755	3.51626	0.61870
μ [Debye]			1.90040

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73094727	Eh
Final Single Point Energy	-1079.75599541
Nuclear Repulsion	2143.67259682	Eh
Dispersion correction	-0.025048139	Eh

Report data

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