Resmethrin_RR_CONF53_water

Title:	Resmethrin_RR_CONF53_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409144
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_CONF53_water
O	1.700529	-2.244410	-0.272965
O	0.968158	-1.166701	-2.095976
O	-2.059807	-3.305973	1.628373
C	1.437387	1.236791	-0.091993
C	2.436727	1.276294	-1.212224
C	2.248225	-0.004983	-0.441174
C	1.773536	1.896804	1.222464
C	-0.031276	1.316858	-0.431067
C	3.720429	2.004134	-1.089832
C	1.577692	-1.167492	-1.049307
C	4.079676	3.080949	-1.795320
C	5.413366	3.731832	-1.584660
C	3.217350	3.737600	-2.829276
C	0.876698	-3.393733	-0.546548
C	-0.448383	-3.213289	0.103561
C	-1.516097	-2.342799	-0.290526
C	-0.839587	-3.767469	1.274988
C	-2.463249	-2.430128	0.672578
C	-3.747987	-1.705489	0.881357
C	-3.508923	-0.235857	1.135968
C	-3.873985	0.718254	0.192812
C	-2.880739	0.184554	2.307583
C	-3.621479	2.067619	0.413442
C	-2.627119	1.529726	2.530158
C	-2.998166	2.477251	1.582823
H	1.987776	1.277022	-2.200419
H	3.016734	-0.254680	0.282753
H	2.818228	1.771003	1.504127
H	1.161598	1.481135	2.025362
H	1.568015	2.968071	1.173575
H	-0.265161	0.938614	-1.423595
H	-0.353764	2.359130	-0.398421
H	-0.632111	0.764997	0.295256
H	4.420455	1.622622	-0.351628
H	5.990882	3.753601	-2.512455
H	5.295951	4.772419	-1.271204
H	6.008075	3.217550	-0.829916
H	3.717041	3.748146	-3.801243
H	2.246951	3.261377	-2.956596
H	3.039142	4.783262	-2.565449
H	1.408038	-4.237089	-0.109848
H	0.794360	-3.565523	-1.619260
H	-1.569454	-1.720206	-1.169067
H	-0.374955	-4.479795	1.939115
H	-4.284685	-2.152457	1.720745
H	-4.383852	-1.826113	0.002709
H	-4.362110	0.405020	-0.722535
H	-2.585809	-0.546744	3.051455
H	-3.913687	2.797290	-0.330675
H	-2.138966	1.840385	3.445092
H	-2.799994	3.527032	1.755821

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	1.333247
O1	C14	1.440308
O2	C10	1.211218
O3	C17	1.351590
O3	C18	1.357724
C4	C5	1.501718
C4	C6	1.523610
C4	C7	1.508778
C4	C8	1.509421
C5	H26	1.085397
C5	C6	1.507223
C5	C9	1.480750
C6	C10	1.473386
C6	H27	1.084908
C7	H28	1.089285
C7	H30	1.091898
C7	H29	1.091739
C8	H33	1.092290
C8	H32	1.091511
C8	H31	1.087604
C9	C11	1.336526
C9	H34	1.086523
C11	C12	1.498918
C11	C13	1.497952
C12	H36	1.093098
C12	H37	1.089864
C12	H35	1.093070
C13	H38	1.092942
C13	H40	1.093056
C13	H39	1.088427
C14	H42	1.089496
C14	H41	1.088246
C14	C15	1.486957
C15	C16	1.432854
C15	C17	1.353661
C16	H43	1.078102
C16	C18	1.353622
C17	H44	1.079053
C18	C19	1.489712
C19	C20	1.510562
C19	H46	1.091282
C19	H45	1.091969
C20	C22	1.394289
C20	C21	1.390375
C21	H47	1.083624
C21	C23	1.390404
C22	C24	1.386849
C22	H48	1.084032
C23	C25	1.387000
C23	H49	1.082366
C24	H50	1.082546
C24	C25	1.390296
C25	H51	1.082239

Solvation input


CPCM Dielectric	-0.02920153Eh
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	-1079.73879271	Eh
Nuclear Repulsion	2176.40544277	Eh
Electronic Energy	-3256.14423549	Eh
One Electron Energy	-5792.36088553	Eh
Two Electron Energy	2536.21665005	Eh
Potential Energy	-2154.58804514	Eh
Kinetic Energy	1074.84925243	Eh
Virial Ratio	2.00454905
Dispersion correction	-0.026645873	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.52654	-14.41698	0.10956
y	24.52993	-24.15895	0.37098
z	-4.36873	5.19411	0.82538
μ [Debye]			2.31692

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73879271	Eh
Final Single Point Energy	-1079.76543858
CPCM Dielectric	-0.02920153	Eh
Nuclear Repulsion	2176.40544277	Eh
Dispersion correction	-0.026645873	Eh

Report data

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