Resmethrin_RR_CONF120_gas

Title:	Resmethrin_RR_CONF120_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416456
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_CONF120_gas
O	1.620123	-1.891441	-0.472624
O	0.667877	-0.641975	-2.066634
O	-2.210878	-2.666713	1.463249
C	1.820506	1.586598	-0.109885
C	2.507009	1.586736	-1.435203
C	2.375128	0.288506	-0.675342
C	2.548986	2.128143	1.096857
C	0.330038	1.818769	-0.059260
C	3.837288	2.217053	-1.636566
C	1.461249	-0.764372	-1.168018
C	4.756048	1.802089	-2.509516
C	6.062733	2.517716	-2.670480
C	4.565216	0.608820	-3.394684
C	0.703992	-2.962296	-0.727178
C	-0.611872	-2.722006	-0.075062
C	-1.730145	-1.990103	-0.587340
C	-0.975053	-3.105462	1.172074
C	-2.666034	-1.985728	0.389308
C	-3.986768	-1.316867	0.510886
C	-3.920661	-0.118804	1.429983
C	-3.217246	1.017287	1.040310
C	-4.521362	-0.136409	2.681146
C	-3.118176	2.112147	1.882196
C	-4.423550	0.958761	3.529150
C	-3.720999	2.085438	3.132928
H	1.832564	1.655914	-2.285531
H	3.263205	-0.080861	-0.174625
H	2.152959	1.684096	2.011485
H	2.421099	3.210112	1.173116
H	3.618931	1.922509	1.065644
H	-0.180748	1.456115	-0.948802
H	0.127697	2.888684	0.025459
H	-0.115840	1.327637	0.807892
H	4.053794	3.101755	-1.044501
H	6.903682	1.846564	-2.478172
H	6.186445	2.885318	-3.692160
H	6.151164	3.368381	-1.995787
H	5.334963	-0.143324	-3.202988
H	3.594132	0.134901	-3.268897
H	4.663828	0.890615	-4.446006
H	1.187594	-3.842938	-0.305920
H	0.588030	-3.119944	-1.800530
H	-1.805063	-1.520308	-1.553556
H	-0.470075	-3.675570	1.935562
H	-4.742821	-2.021679	0.866667
H	-4.297780	-1.006111	-0.488581
H	-2.733394	1.039793	0.070634
H	-5.068199	-1.015532	3.000285
H	-2.567380	2.987249	1.562102
H	-4.895639	0.928535	4.502451
H	-3.643060	2.939140	3.793154

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	1.432070
O1	C10	1.333828
O2	C10	1.204961
O3	C17	1.343334
O3	C18	1.350651
C4	C5	1.492566
C4	C6	1.520654
C4	C7	1.510027
C4	C8	1.509292
C5	C9	1.485762
C5	H26	1.087529
C5	C6	1.510027
C6	H27	1.084357
C6	C10	1.478667
C7	H30	1.089973
C7	H29	1.092166
C7	H28	1.091128
C8	H33	1.091774
C8	H32	1.092171
C8	H31	1.087982
C9	H34	1.086330
C9	C11	1.333550
C11	C12	1.498485
C11	C13	1.497942
C12	H37	1.089340
C12	H36	1.092825
C12	H35	1.092988
C13	H40	1.092891
C13	H38	1.093151
C13	H39	1.087854
C14	H42	1.091047
C14	H41	1.089431
C14	C15	1.488117
C15	C16	1.431309
C15	C17	1.354359
C16	H43	1.076983
C16	C18	1.352682
C17	H44	1.078397
C18	C19	1.485427
C19	C20	1.511444
C19	H45	1.093141
C19	H46	1.091894
C20	C21	1.391884
C20	C22	1.388006
C21	H47	1.083924
C21	C23	1.384668
C22	H48	1.083392
C22	C24	1.388552
C23	H49	1.082423
C23	C25	1.388683
C24	C25	1.385630
C24	H50	1.082172
C25	H51	1.082026

Total SCF energy

	Value	Units
Total Energy	-1079.73150558	Eh
Nuclear Repulsion	2143.57691331	Eh
Electronic Energy	-3223.30841889	Eh
One Electron Energy	-5725.56728042	Eh
Two Electron Energy	2502.25886153	Eh
Potential Energy	-2154.65045756	Eh
Kinetic Energy	1074.91895198	Eh
Virial Ratio	2.00447713
Dispersion correction	-0.025175038	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.23833	-19.87817	0.36015
y	16.49068	-16.52825	-0.03758
z	-6.29474	6.63122	0.33648
μ [Debye]			1.25643

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73150558	Eh
Final Single Point Energy	-1079.75668062
Nuclear Repulsion	2143.57691331	Eh
Dispersion correction	-0.025175038	Eh

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