Resmethrin_RR_CONF799_water

Title:	Resmethrin_RR_CONF799_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404944
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_CONF799_water
O	1.368528	-1.595434	-1.105263
O	0.762971	0.528954	-1.457131
O	-1.772052	-1.508231	1.687124
C	3.284490	1.017833	0.401781
C	3.570694	1.386322	-1.012556
C	2.979349	0.019792	-0.708102
C	4.421537	0.627994	1.314623
C	2.162730	1.719546	1.127478
C	4.942766	1.505219	-1.563357
C	1.601332	-0.278860	-1.126774
C	5.230470	1.579025	-2.865991
C	6.639093	1.746248	-3.346951
C	4.195337	1.503403	-3.945483
C	0.062023	-2.052564	-1.448329
C	-0.890262	-1.903020	-0.313119
C	-2.286993	-2.219561	-0.344366
C	-0.634363	-1.479871	0.944896
C	-2.769887	-1.965215	0.894286
C	-4.129003	-2.057872	1.487276
C	-4.705054	-0.694217	1.784627
C	-4.567339	-0.118880	3.044038
C	-5.351789	0.025928	0.783363
C	-5.066582	1.152264	3.298921
C	-5.852440	1.295123	1.035119
C	-5.709821	1.862959	2.295110
H	2.846943	2.071625	-1.444999
H	3.657475	-0.824664	-0.753090
H	4.898858	1.516076	1.733949
H	5.188942	0.042259	0.809235
H	4.048859	0.030098	2.148019
H	1.386585	2.094466	0.463359
H	2.563059	2.576435	1.672629
H	1.693692	1.056949	1.857983
H	5.761358	1.558524	-0.851749
H	6.937423	0.908229	-3.982060
H	6.739673	2.646519	-3.958652
H	7.350010	1.817241	-2.524089
H	4.454128	0.724710	-4.667044
H	3.194823	1.290414	-3.572449
H	4.152008	2.439293	-4.508484
H	0.186301	-3.105201	-1.705306
H	-0.310124	-1.545365	-2.341246
H	-2.853056	-2.588026	-1.185484
H	0.257629	-1.140935	1.448758
H	-4.098494	-2.658050	2.400425
H	-4.765816	-2.588437	0.778469
H	-4.072171	-0.670221	3.834526
H	-5.465935	-0.412258	-0.201392
H	-4.953847	1.586304	4.284064
H	-6.356195	1.840822	0.247760
H	-6.100191	2.852662	2.493234

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	1.337171
O1	C14	1.426050
O2	C10	1.210185
O3	C18	1.353921
O3	C17	1.358692
C4	C6	1.523495
C4	C7	1.509348
C4	C5	1.489311
C4	C8	1.509100
C5	C6	1.519798
C5	H26	1.086491
C5	C9	1.483273
C6	H27	1.083967
C6	C10	1.470854
C7	H30	1.091292
C7	H29	1.089685
C7	H28	1.091952
C8	H32	1.091655
C8	H31	1.088127
C8	H33	1.092094
C9	C11	1.336067
C9	H34	1.085965
C11	C13	1.497505
C11	C12	1.497833
C12	H36	1.093061
C12	H37	1.089745
C12	H35	1.092996
C13	H40	1.093041
C13	H38	1.092697
C13	H39	1.088828
C14	H42	1.092266
C14	H41	1.090654
C14	C15	1.489266
C15	C16	1.432492
C15	C17	1.351718
C16	H43	1.078737
C16	C18	1.353565
C17	H44	1.079076
C18	C19	1.485738
C19	H46	1.090613
C19	H45	1.093154
C19	C20	1.509903
C20	C22	1.392625
C20	C21	1.391436
C21	H47	1.083531
C21	C23	1.389250
C22	C24	1.387403
C22	H48	1.083872
C23	C25	1.387977
C23	H49	1.082408
C24	C25	1.389372
C24	H50	1.082354
C25	H51	1.082199

Solvation input


CPCM Dielectric	-0.03285515Eh
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	-1079.73961579	Eh
Nuclear Repulsion	2066.54673414	Eh
Electronic Energy	-3146.28634993	Eh
One Electron Energy	-5572.70150291	Eh
Two Electron Energy	2426.41515298	Eh
Potential Energy	-2154.58701011	Eh
Kinetic Energy	1074.84739432	Eh
Virial Ratio	2.00455155
Dispersion correction	-0.022757867	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.87846	-24.30495	0.57351
y	10.58818	-11.45741	-0.86924
z	-7.01871	6.87392	-0.14479
μ [Debye]			2.67246

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73961579	Eh
Final Single Point Energy	-1079.76237366
CPCM Dielectric	-0.03285515	Eh
Nuclear Repulsion	2066.54673414	Eh
Dispersion correction	-0.022757867	Eh

Report data

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