Resmethrin_RR_CONF43_gas

Title:	Resmethrin_RR_CONF43_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405420
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_CONF43_gas
O	1.897214	-2.324635	0.376872
O	1.491651	-1.700341	-1.733669
O	-2.391807	-2.600659	-0.314209
C	1.377848	1.064189	-0.190862
C	2.542304	1.008704	-1.139508
C	2.343533	-0.111782	-0.161348
C	1.447631	2.007460	0.984121
C	-0.020595	0.895022	-0.733933
C	3.715009	1.908625	-1.003331
C	1.879484	-1.436481	-0.626636
C	3.862654	3.069836	-1.642365
C	5.100445	3.899595	-1.483439
C	2.829770	3.632991	-2.570590
C	1.115365	-3.507828	0.189743
C	-0.327691	-3.158351	0.271353
C	-1.019651	-2.652765	1.417836
C	-1.216517	-3.091734	-0.745583
C	-2.263923	-2.324163	1.001737
C	-3.403007	-1.638698	1.668678
C	-3.377579	-0.152203	1.395762
C	-2.778322	0.719138	2.298695
C	-3.899614	0.363925	0.214612
C	-2.702081	2.077708	2.031071
C	-3.824680	1.721898	-0.056626
C	-3.225447	2.583349	0.850709
H	2.272906	0.749147	-2.159566
H	2.996863	-0.140954	0.704986
H	1.165111	3.016778	0.678030
H	2.445825	2.066855	1.416577
H	0.755819	1.691398	1.766893
H	-0.681716	0.443661	0.008923
H	-0.055507	0.283018	-1.632115
H	-0.438907	1.872472	-0.981377
H	4.513850	1.581180	-0.343682
H	5.618217	4.017806	-2.438914
H	4.859407	4.906757	-1.134473
H	5.802466	3.458195	-0.777069
H	3.220611	3.712847	-3.588446
H	1.920270	3.036607	-2.605994
H	2.551036	4.645150	-2.266885
H	1.415052	-4.171331	1.000413
H	1.354949	-3.995787	-0.756323
H	-0.624709	-2.529628	2.413638
H	-1.140616	-3.334286	-1.792670
H	-3.336730	-1.820793	2.742483
H	-4.350753	-2.070074	1.336559
H	-2.364151	0.330578	3.221818
H	-4.364904	-0.301547	-0.502422
H	-2.235345	2.742209	2.746539
H	-4.236629	2.108395	-0.979737
H	-3.168821	3.643223	0.640316

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	1.430472
O1	C10	1.340209
O2	C10	1.202314
O3	C17	1.344821
O3	C18	1.350747
C4	C6	1.521948
C4	C5	1.502986
C4	C7	1.508382
C4	C8	1.509697
C5	C9	1.484466
C5	H26	1.086491
C5	C6	1.500598
C6	H27	1.085461
C6	C10	1.478737
C7	H30	1.091435
C7	H29	1.089466
C7	H28	1.091894
C8	H32	1.087428
C8	H31	1.092082
C8	H33	1.091614
C9	C11	1.333632
C9	H34	1.086510
C11	C12	1.498627
C11	C13	1.498531
C12	H36	1.092818
C12	H37	1.089324
C12	H35	1.093158
C13	H38	1.093236
C13	H40	1.092884
C13	H39	1.088172
C14	H41	1.089603
C14	H42	1.091121
C14	C15	1.487012
C15	C17	1.352260
C15	C16	1.431380
C16	H43	1.078315
C16	C18	1.352527
C17	H44	1.077489
C18	C19	1.487342
C19	H46	1.092983
C19	H45	1.091150
C19	C20	1.511555
C20	C21	1.390551
C20	C22	1.390692
C21	C23	1.386776
C21	H47	1.083823
C22	C24	1.386822
C22	H48	1.083275
C23	H49	1.082265
C23	C25	1.386665
C24	H50	1.082227
C24	C25	1.387240
C25	H51	1.082037

Total SCF energy

	Value	Units
Total Energy	-1079.72990323	Eh
Nuclear Repulsion	2202.90715390	Eh
Electronic Energy	-3282.63705713	Eh
One Electron Energy	-5844.34102200	Eh
Two Electron Energy	2561.70396488	Eh
Potential Energy	-2154.64566250	Eh
Kinetic Energy	1074.91575927	Eh
Virial Ratio	2.00447862
Dispersion correction	-0.027825185	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.48652	-12.66637	-0.17985
y	24.04059	-23.62752	0.41306
z	-2.64360	3.31505	0.67146
μ [Debye]			2.05528

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.72990323	Eh
Final Single Point Energy	-1079.75772841
Nuclear Repulsion	2202.9071539	Eh
Dispersion correction	-0.027825185	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License