Resmethrin_RS_CONF67_gas

Title:	Resmethrin_RS_CONF67_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415840
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_CONF67_gas
O	2.163490	1.974448	0.385656
O	2.232452	0.030410	1.488685
O	-2.124303	1.608363	-0.755786
C	4.937970	-0.489895	0.111416
C	3.932066	-0.826741	-0.935865
C	3.856715	0.518644	-0.205069
C	4.969455	-1.233195	1.424886
C	6.318174	-0.107228	-0.372585
C	2.892959	-1.868328	-0.750423
C	2.690615	0.776354	0.663254
C	1.742171	-1.916214	-1.422276
C	0.759136	-3.024844	-1.203147
C	1.320922	-0.879961	-2.418223
C	0.960102	2.336422	1.067948
C	-0.251003	1.754456	0.427608
C	-0.730091	0.404629	0.472600
C	-1.144898	2.426605	-0.335144
C	-1.865407	0.377360	-0.263360
C	-2.839238	-0.701185	-0.577901
C	-4.172484	-0.488834	0.097589
C	-5.197183	0.196252	-0.544413
C	-4.383373	-0.950207	1.392356
C	-6.410010	0.413370	0.092921
C	-5.594659	-0.738195	2.031433
C	-6.612714	-0.054482	1.382434
H	4.280872	-0.720677	-1.959839
H	4.167440	1.378988	-0.786550
H	5.419579	-0.611564	2.200650
H	3.989728	-1.536045	1.778964
H	5.588526	-2.126686	1.321046
H	6.935793	-0.996928	-0.508808
H	6.287398	0.420772	-1.326764
H	6.820551	0.539885	0.348623
H	3.101514	-2.650475	-0.028189
H	0.573390	-3.577341	-2.127693
H	-0.206882	-2.627622	-0.879284
H	1.099948	-3.734190	-0.450072
H	0.390519	-0.405103	-2.096400
H	1.125320	-1.331634	-3.394171
H	2.057740	-0.090815	-2.553230
H	0.924843	3.424368	1.013203
H	1.019949	2.053659	2.120169
H	-0.275608	-0.426347	0.985596
H	-1.206747	3.457887	-0.644356
H	-2.403387	-1.648074	-0.253763
H	-2.977130	-0.779178	-1.660386
H	-5.045759	0.565003	-1.551778
H	-3.589405	-1.479373	1.906392
H	-7.198965	0.947806	-0.420113
H	-5.744774	-1.108509	3.037235
H	-7.559975	0.110438	1.878668

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	1.338040
O1	C14	1.429927
O2	C10	1.203197
O3	C18	1.350881
O3	C17	1.343761
C4	C8	1.511838
C4	C6	1.512093
C4	C7	1.509533
C4	C5	1.490673
C5	C9	1.482915
C5	H26	1.086940
C5	C6	1.532906
C6	H27	1.083911
C6	C10	1.476546
C7	H28	1.091259
C7	H29	1.084875
C7	H30	1.091951
C8	H33	1.091457
C8	H32	1.090958
C8	H31	1.091593
C9	C11	1.333414
C9	H34	1.084837
C11	C13	1.497725
C11	C12	1.497810
C12	H36	1.093555
C12	H35	1.092950
C12	H37	1.089241
C13	H39	1.093043
C13	H40	1.088062
C13	H38	1.093028
C14	H41	1.089893
C14	H42	1.091195
C14	C15	1.488454
C15	C16	1.433033
C15	C17	1.353744
C16	C18	1.353264
C16	H43	1.077145
C17	H44	1.078415
C18	C19	1.486789
C19	C20	1.509611
C19	H46	1.094016
C19	H45	1.091618
C20	C22	1.390597
C20	C21	1.389790
C21	H47	1.083370
C21	C23	1.387186
C22	H48	1.083806
C22	C24	1.385851
C23	C25	1.386657
C23	H49	1.082255
C24	H50	1.082268
C24	C25	1.387479
C25	H51	1.082012

Total SCF energy

	Value	Units
Total Energy	-1079.72888699	Eh
Nuclear Repulsion	2159.09511629	Eh
Electronic Energy	-3238.82400328	Eh
One Electron Energy	-5756.65315948	Eh
Two Electron Energy	2517.82915620	Eh
Potential Energy	-2154.64650676	Eh
Kinetic Energy	1074.91761977	Eh
Virial Ratio	2.00447594
Dispersion correction	-0.026296520	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.79905	-16.68505	0.11401
y	-11.79471	12.01362	0.21891
z	-4.89916	4.48653	-0.41263
μ [Debye]			1.22213

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.72888699	Eh
Final Single Point Energy	-1079.75518351
Nuclear Repulsion	2159.09511629	Eh
Dispersion correction	-0.026296520	Eh

Report data

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