Resmethrin_RR_CONF198_gas

Title:	Resmethrin_RR_CONF198_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416441
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_CONF198_gas
O	1.163241	-0.000657	0.936729
O	1.939590	-1.438000	-0.589341
O	-2.415264	-1.569132	-1.031550
C	3.017667	1.199743	-1.912703
C	4.120298	0.462476	-1.214391
C	2.840297	0.773189	-0.466651
C	3.158695	2.684262	-2.153733
C	2.275199	0.497482	-3.023173
C	5.382871	1.105244	-0.804967
C	1.954788	-0.346097	-0.078188
C	6.618149	0.645674	-1.018472
C	7.815449	1.407815	-0.533236
C	6.942796	-0.626875	-1.740758
C	0.250537	-0.993671	1.418054
C	-0.988570	-1.085701	0.594932
C	-2.271498	-0.539524	0.917177
C	-1.147346	-1.701401	-0.602143
C	-3.098017	-0.865477	-0.104030
C	-4.533814	-0.582817	-0.381947
C	-5.286527	-0.233769	0.873577
C	-5.633751	-1.232556	1.779164
C	-5.634823	1.079101	1.162846
C	-6.322662	-0.927413	2.940840
C	-6.323672	1.390284	2.327783
C	-6.671311	0.387727	3.218380
H	4.196598	-0.579748	-1.503740
H	2.880545	1.581393	0.255588
H	2.180598	3.136837	-2.324444
H	3.771207	2.869021	-3.037981
H	3.620858	3.210871	-1.319932
H	1.261122	0.890391	-3.121923
H	2.204808	-0.576739	-2.873061
H	2.788574	0.669519	-3.971158
H	5.288089	2.044860	-0.268456
H	8.468348	1.686263	-1.364544
H	7.537446	2.320026	-0.006752
H	8.419238	0.800242	0.145718
H	7.521385	-1.297684	-1.100753
H	6.066530	-1.171714	-2.083789
H	7.564378	-0.421792	-2.616033
H	0.001242	-0.671586	2.428168
H	0.752333	-1.959689	1.487135
H	-2.541137	0.012615	1.803270
H	-0.470509	-2.248775	-1.235894
H	-4.988224	-1.457388	-0.856654
H	-4.622728	0.232197	-1.107636
H	-5.359265	-2.259752	1.569984
H	-5.368127	1.868021	0.469699
H	-6.589930	-1.716853	3.631060
H	-6.590410	2.418073	2.536451
H	-7.212549	0.627136	4.124183

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	1.432054
O1	C10	1.332641
O2	C10	1.205720
O3	C17	1.345177
O3	C18	1.349658
C4	C6	1.518050
C4	C7	1.510557
C4	C8	1.509163
C4	C5	1.498999
C5	C6	1.514616
C5	H26	1.084332
C5	C9	1.474744
C6	H27	1.084639
C6	C10	1.479132
C7	H30	1.089099
C7	H28	1.091165
C7	H29	1.091422
C8	H31	1.092008
C8	H33	1.091708
C8	H32	1.086940
C9	H34	1.086143
C9	C11	1.335178
C11	C13	1.498824
C11	C12	1.499947
C12	H36	1.089312
C12	H37	1.093016
C12	H35	1.093107
C13	H39	1.087365
C13	H40	1.092945
C13	H38	1.092866
C14	H41	1.089136
C14	H42	1.090762
C14	C15	1.490431
C15	C17	1.355465
C15	C16	1.431103
C16	H43	1.078297
C16	C18	1.353604
C17	H44	1.076739
C18	C19	1.489513
C19	H46	1.094887
C19	C20	1.504909
C19	H45	1.093942
C20	C22	1.388746
C20	C21	1.392202
C21	H47	1.083619
C21	C23	1.384631
C22	C24	1.388678
C22	H48	1.083501
C23	H49	1.082151
C23	C25	1.388588
C24	H50	1.082147
C24	C25	1.385329
C25	H51	1.082005

Total SCF energy

	Value	Units
Total Energy	-1079.73340686	Eh
Nuclear Repulsion	2028.35327756	Eh
Electronic Energy	-3108.08668442	Eh
One Electron Energy	-5495.00968052	Eh
Two Electron Energy	2386.92299610	Eh
Potential Energy	-2154.63653886	Eh
Kinetic Energy	1074.90313200	Eh
Virial Ratio	2.00449368
Dispersion correction	-0.021828007	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.91903	-28.94848	-0.02946
y	9.92290	-9.35846	0.56443
z	-9.20853	9.45763	0.24910
μ [Debye]			1.56997

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73340686	Eh
Final Single Point Energy	-1079.75523487
Nuclear Repulsion	2028.35327756	Eh
Dispersion correction	-0.021828007	Eh

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