Resmethrin_RR_CONF778_water

Title:	Resmethrin_RR_CONF778_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409095
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_CONF778_water
O	1.198883	-1.849441	-1.385652
O	0.309398	0.196593	-1.565667
O	-1.749375	-3.406627	1.427729
C	2.757903	0.833977	0.330174
C	3.024098	1.360799	-1.049241
C	2.587985	-0.075218	-0.877883
C	3.921873	0.510623	1.233417
C	1.551351	1.344424	1.079233
C	4.396663	1.625479	-1.538009
C	1.252008	-0.520691	-1.311891
C	4.901043	2.818426	-1.867181
C	6.311778	2.946062	-2.358403
C	4.150152	4.110584	-1.772889
C	-0.063017	-2.477852	-1.679040
C	-0.900058	-2.592883	-0.455589
C	-1.802757	-1.629020	0.105058
C	-0.915658	-3.647619	0.391393
C	-2.288589	-2.172239	1.245614
C	-3.232218	-1.687794	2.289758
C	-3.921773	-0.424379	1.855709
C	-5.153354	-0.479149	1.209739
C	-3.323538	0.816176	2.058217
C	-5.778678	0.682441	0.777093
C	-3.944400	1.979779	1.623871
C	-5.174445	1.915739	0.982136
H	2.251644	2.025254	-1.423378
H	3.362998	-0.826646	-0.985732
H	4.271126	1.411146	1.742357
H	4.767110	0.083777	0.695776
H	3.621574	-0.205282	2.000332
H	1.129054	0.569120	1.721562
H	0.761415	1.709698	0.426716
H	1.848768	2.174919	1.722030
H	5.046267	0.759448	-1.628453
H	6.341093	3.399159	-3.352559
H	6.896243	3.599276	-1.705193
H	6.817688	1.982349	-2.412150
H	4.661905	4.796787	-1.094272
H	4.115086	4.609573	-2.743452
H	3.128699	3.998784	-1.416236
H	0.203735	-3.464342	-2.052341
H	-0.580808	-1.945332	-2.476282
H	-2.056524	-0.663411	-0.300918
H	-0.408156	-4.599954	0.382598
H	-2.687124	-1.515702	3.223179
H	-3.971931	-2.464220	2.502443
H	-5.627665	-1.439732	1.046180
H	-2.364309	0.872543	2.559687
H	-6.738862	0.623670	0.280930
H	-3.468355	2.937681	1.789583
H	-5.661230	2.822339	0.646660

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	1.331856
O1	C14	1.439920
O2	C10	1.211368
O3	C17	1.351722
O3	C18	1.359276
C4	C8	1.509110
C4	C7	1.508387
C4	C5	1.500396
C4	C6	1.521483
C5	C6	1.510531
C5	H26	1.085433
C5	C9	1.480839
C6	C10	1.473650
C6	H27	1.084860
C7	H28	1.091760
C7	H30	1.091264
C7	H29	1.088890
C8	H32	1.087751
C8	H31	1.091796
C8	H33	1.091498
C9	C11	1.336367
C9	H34	1.086359
C11	C12	1.499254
C11	C13	1.497465
C12	H36	1.093147
C12	H35	1.092933
C12	H37	1.089760
C13	H39	1.091885
C13	H40	1.087689
C13	H38	1.092377
C14	H41	1.087967
C14	H42	1.089624
C14	C15	1.486843
C15	C17	1.352808
C15	C16	1.434651
C16	C18	1.353509
C16	H43	1.077782
C17	H44	1.079156
C18	C19	1.488408
C19	H45	1.094540
C19	H46	1.093274
C19	C20	1.503364
C20	C21	1.391786
C20	C22	1.392074
C21	H47	1.083717
C21	C23	1.388346
C22	H48	1.083868
C22	C24	1.388560
C23	C25	1.388583
C23	H49	1.082398
C24	H50	1.082430
C24	C25	1.388861
C25	H51	1.082325

Solvation input


CPCM Dielectric	-0.02982973Eh
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	-1079.74051031	Eh
Nuclear Repulsion	2094.48373490	Eh
Electronic Energy	-3174.22424521	Eh
One Electron Energy	-5628.57132345	Eh
Two Electron Energy	2454.34707824	Eh
Potential Energy	-2154.59429240	Eh
Kinetic Energy	1074.85378209	Eh
Virial Ratio	2.00454641
Dispersion correction	-0.023067391	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.90592	-23.19332	0.71260
y	19.61794	-19.88842	-0.27049
z	-0.96864	1.42067	0.45203
μ [Debye]			2.25245

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74051031	Eh
Final Single Point Energy	-1079.7635777
CPCM Dielectric	-0.02982973	Eh
Nuclear Repulsion	2094.4837349	Eh
Dispersion correction	-0.023067391	Eh

Report data

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