Resmethrin_RS_CONF93_water

Title:	Resmethrin_RS_CONF93_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/444864
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_CONF93_water
O	2.030355	0.960515	0.809835
O	2.644414	2.285930	-0.874785
O	-1.661307	3.193740	-0.420087
C	4.218572	-0.943515	-0.227756
C	2.890063	-1.433543	-0.695142
C	3.292383	0.021958	-0.950407
C	4.524629	-0.785982	1.241289
C	5.430194	-1.364463	-1.026778
C	1.811533	-1.844403	0.235134
C	2.637114	1.193052	-0.345455
C	0.557278	-2.137350	-0.120550
C	-0.445059	-2.604021	0.890803
C	0.033786	-2.006336	-1.516936
C	1.285667	2.029523	1.413656
C	-0.006231	2.246593	0.713877
C	-1.071671	1.298478	0.564789
C	-0.419344	3.371077	0.090104
C	-2.050880	1.924219	-0.128803
C	-3.404155	1.517246	-0.595648
C	-3.712586	0.089173	-0.238763
C	-4.094931	-0.248823	1.057302
C	-3.609641	-0.919854	-1.190914
C	-4.371467	-1.566497	1.392942
C	-3.886333	-2.240240	-0.859040
C	-4.268764	-2.566962	0.434073
H	2.923010	-2.008220	-1.616238
H	3.587529	0.236345	-1.971018
H	3.666300	-0.536171	1.858143
H	4.942003	-1.717772	1.627507
H	5.275588	-0.007857	1.389289
H	5.812017	-2.320941	-0.664389
H	5.199569	-1.478488	-2.086393
H	6.233438	-0.630858	-0.936137
H	2.078295	-1.953075	1.281823
H	-1.301066	-1.925094	0.941055
H	-0.016106	-2.678219	1.890104
H	-0.849372	-3.583425	0.622114
H	0.790769	-1.695374	-2.235080
H	-0.773533	-1.269212	-1.548319
H	-0.396911	-2.949442	-1.862837
H	1.876954	2.945335	1.453429
H	1.120623	1.694445	2.436579
H	-1.095240	0.288702	0.942313
H	0.037891	4.336677	-0.060501
H	-3.474306	1.652500	-1.678607
H	-4.153248	2.182089	-0.154257
H	-4.181084	0.527142	1.809106
H	-3.316189	-0.670407	-2.203695
H	-4.671005	-1.812089	2.403650
H	-3.804758	-3.012208	-1.613356
H	-4.487096	-3.594430	0.694643

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	1.435945
O1	C10	1.325490
O2	C10	1.214342
O3	C18	1.359521
O3	C17	1.354332
C4	C7	1.508834
C4	C8	1.511179
C4	C5	1.491145
C4	C6	1.520588
C5	H26	1.086166
C5	C9	1.482379
C5	C6	1.531504
C6	H27	1.083845
C6	C10	1.472007
C7	H30	1.091477
C7	H28	1.086114
C7	H29	1.091603
C8	H31	1.091771
C8	H32	1.090401
C8	H33	1.091601
C9	H34	1.085601
C9	C11	1.336220
C11	C13	1.497031
C11	C12	1.498431
C12	H35	1.093716
C12	H36	1.090004
C12	H37	1.093113
C13	H38	1.088784
C13	H39	1.093664
C13	H40	1.092976
C14	C15	1.485197
C14	H41	1.090832
C14	H42	1.088985
C15	C17	1.350637
C15	C16	1.433985
C16	C18	1.353319
C16	H43	1.078298
C17	H44	1.078948
C18	C19	1.488262
C19	H45	1.093625
C19	C20	1.503958
C19	H46	1.094524
C20	C22	1.391159
C20	C21	1.392915
C21	H47	1.083860
C21	C23	1.387585
C22	H48	1.083542
C22	C24	1.389287
C23	H49	1.082390
C23	C25	1.389571
C24	C25	1.387495
C24	H50	1.082396
C25	H51	1.082246

Solvation input


CPCM Dielectric	-0.03199031Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1079.73642726	Eh
Nuclear Repulsion	2226.43768663	Eh
Electronic Energy	-3306.17411389	Eh
One Electron Energy	-5892.21108171	Eh
Two Electron Energy	2586.03696781	Eh
Potential Energy	-2154.59660678	Eh
Kinetic Energy	1074.86017951	Eh
Virial Ratio	2.00453663
Dispersion correction	-0.029022009	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.14483	-10.51226	-0.36743
y	-18.58977	17.23637	-1.35340
z	1.05580	-0.29619	0.75961
μ [Debye]			4.05392

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73642726	Eh
Final Single Point Energy	-1079.76544927
CPCM Dielectric	-0.03199031	Eh
Nuclear Repulsion	2226.43768663	Eh
Dispersion correction	-0.029022009	Eh

Report data

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