Resmethrin_RR_CONF115_gas

Title:	Resmethrin_RR_CONF115_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409644
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_CONF115_gas
O	1.593237	-1.900194	-0.328748
O	0.815948	-0.658628	-2.021925
O	-2.385044	-2.646387	1.273565
C	1.774658	1.608982	-0.027483
C	2.640334	1.543996	-1.242148
C	2.368664	0.278206	-0.464445
C	2.343778	2.184181	1.247054
C	0.297487	1.873634	-0.191013
C	4.004686	2.132661	-1.266319
C	1.509998	-0.776308	-1.044290
C	5.055684	1.613932	-1.902515
C	6.392874	2.290587	-1.885565
C	4.996209	0.336700	-2.683215
C	0.699759	-2.967781	-0.663739
C	-0.666437	-2.719525	-0.128800
C	-1.731625	-1.977778	-0.732152
C	-1.133808	-3.096911	1.085123
C	-2.743489	-1.961850	0.165313
C	-4.060336	-1.273737	0.183713
C	-4.022924	-0.037344	1.052340
C	-4.556385	-0.042044	2.334153
C	-3.406264	1.119899	0.587111
C	-4.479829	1.088427	3.136401
C	-3.330720	2.251017	1.382892
C	-3.868176	2.238235	2.662759
H	2.096175	1.598064	-2.182184
H	3.171576	-0.089003	0.164978
H	3.402061	1.955363	1.371541
H	1.813151	1.788488	2.114322
H	2.235578	3.270875	1.262014
H	-0.279452	1.399147	0.605171
H	-0.090104	1.517593	-1.143067
H	0.110432	2.948404	-0.137768
H	4.135526	3.075436	-0.742408
H	7.159592	1.632867	-1.468456
H	6.718352	2.543697	-2.897607
H	6.381983	3.208079	-1.298469
H	5.308672	0.505242	-3.716856
H	5.685160	-0.404716	-2.270176
H	4.001746	-0.103008	-2.706286
H	1.139917	-3.849727	-0.200109
H	0.678897	-3.126537	-1.742706
H	-1.722479	-1.508120	-1.701354
H	-0.697483	-3.671058	1.886955
H	-4.843124	-1.954000	0.529039
H	-4.314059	-1.002305	-0.842558
H	-5.033635	-0.938004	2.712496
H	-2.973065	1.132504	-0.406371
H	-4.898867	1.069210	4.133929
H	-2.849900	3.143425	1.003438
H	-3.809984	3.120681	3.286242

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	1.334934
O1	C14	1.431874
O2	C10	1.204709
O3	C17	1.343158
O3	C18	1.351035
C4	C7	1.509701
C4	C6	1.521428
C4	C5	1.492993
C4	C8	1.509575
C5	H26	1.087520
C5	C6	1.510249
C5	C9	1.486125
C6	C10	1.478353
C6	H27	1.084289
C7	H30	1.092170
C7	H28	1.089870
C7	H29	1.091005
C8	H32	1.087841
C8	H33	1.092225
C8	H31	1.091744
C9	H34	1.086474
C9	C11	1.333575
C11	C12	1.498742
C11	C13	1.498116
C12	H36	1.092808
C12	H35	1.092901
C12	H37	1.089308
C13	H38	1.092910
C13	H39	1.093139
C13	H40	1.087581
C14	H42	1.090783
C14	H41	1.089275
C14	C15	1.488046
C15	C16	1.431380
C15	C17	1.354424
C16	H43	1.077040
C16	C18	1.352614
C17	H44	1.078406
C18	C19	1.485909
C19	C20	1.511483
C19	H45	1.093053
C19	H46	1.091459
C20	C22	1.391373
C20	C21	1.388397
C21	H47	1.083354
C21	C23	1.388318
C22	H48	1.083894
C22	C24	1.385064
C23	C25	1.385826
C23	H49	1.082139
C24	H50	1.082389
C24	C25	1.388194
C25	H51	1.082048

Total SCF energy

	Value	Units
Total Energy	-1079.73143814	Eh
Nuclear Repulsion	2146.32601133	Eh
Electronic Energy	-3226.05744946	Eh
One Electron Energy	-5731.10163521	Eh
Two Electron Energy	2505.04418574	Eh
Potential Energy	-2154.64742425	Eh
Kinetic Energy	1074.91598611	Eh
Virial Ratio	2.00447984
Dispersion correction	-0.025190581	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.12845	-20.80809	0.32036
y	15.92549	-15.95504	-0.02955
z	-3.95958	4.35701	0.39743
μ [Debye]			1.29969

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73143814	Eh
Final Single Point Energy	-1079.75662872
Nuclear Repulsion	2146.32601133	Eh
Dispersion correction	-0.025190581	Eh

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