Resmethrin_RR_CONF781_water

Title:	Resmethrin_RR_CONF781_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445057
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_CONF781_water
O	1.237545	-1.917551	-1.298651
O	0.292859	0.065964	-1.730806
O	-1.630787	-3.385389	1.641331
C	2.644662	1.005849	0.144190
C	2.965187	1.359622	-1.276635
C	2.553039	-0.053220	-0.947177
C	3.776336	0.836090	1.126454
C	1.395884	1.575565	0.770352
C	4.357698	1.607790	-1.727018
C	1.248005	-0.587790	-1.372894
C	4.897537	2.812093	-1.933867
C	6.315798	2.957683	-2.395144
C	4.162946	4.099966	-1.724291
C	0.003379	-2.619723	-1.536479
C	-0.815118	-2.672835	-0.297056
C	-1.700182	-1.675784	0.232136
C	-0.818229	-3.683164	0.602426
C	-2.164854	-2.157584	1.408718
C	-3.075312	-1.608639	2.450517
C	-3.850496	-0.430767	1.927903
C	-3.330795	0.857597	2.010240
C	-5.087277	-0.618767	1.317523
C	-4.034309	1.938467	1.494784
C	-5.794700	0.459444	0.804469
C	-5.268524	1.741881	0.889884
H	2.199323	1.952822	-1.767928
H	3.350815	-0.788067	-0.923735
H	3.457972	0.230770	1.977080
H	4.093037	1.807151	1.512641
H	4.648121	0.354837	0.684388
H	1.648795	2.487113	1.315229
H	0.957437	0.877737	1.486920
H	0.631526	1.837402	0.042434
H	4.979917	0.732193	-1.889161
H	6.366393	3.496440	-3.344829
H	6.901712	3.540317	-1.679702
H	6.806923	1.993971	-2.528200
H	4.681064	4.717688	-0.986241
H	4.133640	4.685597	-2.646703
H	3.139049	3.964104	-1.380110
H	0.307797	-3.620876	-1.835758
H	-0.540937	-2.171241	-2.367266
H	-1.956484	-0.728892	-0.214664
H	-0.316660	-4.638282	0.632793
H	-2.492758	-1.314584	3.329245
H	-3.762018	-2.391339	2.782781
H	-2.368351	1.017342	2.482363
H	-5.501744	-1.617598	1.246891
H	-3.618469	2.935072	1.568439
H	-6.758145	0.298004	0.338306
H	-5.819748	2.583721	0.491472

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	1.331873
O1	C14	1.439713
O2	C10	1.211528
O3	C18	1.358985
O3	C17	1.352126
C4	C8	1.508675
C4	C7	1.508094
C4	C5	1.498878
C4	C6	1.523517
C5	C9	1.484426
C5	C6	1.508155
C5	H26	1.086187
C6	C10	1.473131
C6	H27	1.084895
C7	H28	1.091482
C7	H30	1.089512
C7	H29	1.091970
C8	H33	1.087505
C8	H32	1.092094
C8	H31	1.091684
C9	C11	1.335874
C9	H34	1.086332
C11	C13	1.497385
C11	C12	1.498478
C12	H35	1.093033
C12	H37	1.089793
C12	H36	1.092984
C13	H38	1.093044
C13	H40	1.088708
C13	H39	1.093008
C14	H42	1.089781
C14	H41	1.088368
C14	C15	1.486246
C15	C16	1.434396
C15	C17	1.352717
C16	C18	1.353660
C16	H43	1.077926
C17	H44	1.079233
C18	C19	1.488496
C19	H45	1.094532
C19	H46	1.092970
C19	C20	1.503801
C20	C22	1.391954
C20	C21	1.391672
C21	H47	1.083844
C21	C23	1.388851
C22	C24	1.387880
C22	H48	1.083714
C23	H49	1.082391
C23	C25	1.388466
C24	C25	1.388813
C24	H50	1.082403
C25	H51	1.082254

Solvation input


CPCM Dielectric	-0.02949057Eh
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	-1079.73979879	Eh
Nuclear Repulsion	2096.73283164	Eh
Electronic Energy	-3176.47263042	Eh
One Electron Energy	-5633.01234881	Eh
Two Electron Energy	2456.53971839	Eh
Potential Energy	-2154.59236885	Eh
Kinetic Energy	1074.85257006	Eh
Virial Ratio	2.00454688
Dispersion correction	-0.023430696	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.29926	-22.55727	0.74200
y	20.75896	-20.91422	-0.15526
z	-1.57269	2.15086	0.57817
μ [Debye]			2.42332

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73979879	Eh
Final Single Point Energy	-1079.76322948
CPCM Dielectric	-0.02949057	Eh
Nuclear Repulsion	2096.73283164	Eh
Dispersion correction	-0.023430696	Eh

Report data

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