Resmethrin_RS_CONF836_octanol

Title:	Resmethrin_RS_CONF836_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408942
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_CONF836_octanol
O	2.392869	2.116562	0.444337
O	2.177559	1.514096	-1.696498
O	-1.780625	2.524416	1.276060
C	2.421844	-0.946183	0.803670
C	2.754648	-1.359762	-0.614658
C	3.156742	-0.002386	-0.108175
C	0.977957	-0.669642	1.143027
C	3.200780	-1.578654	1.928802
C	1.695943	-1.582851	-1.634490
C	2.519248	1.262113	-0.566839
C	1.107339	-2.762871	-1.850871
C	0.088628	-2.936812	-2.935714
C	1.418821	-4.000642	-1.066109
C	1.625143	3.318173	0.235337
C	0.176274	3.003317	0.346961
C	-0.700312	2.471389	-0.655049
C	-0.543256	3.009987	1.494052
C	-1.868885	2.189814	-0.033290
C	-3.110339	1.506174	-0.479123
C	-3.176268	0.106836	0.088632
C	-3.873067	-0.152845	1.264356
C	-2.487505	-0.935226	-0.528211
C	-3.883794	-1.428764	1.813458
C	-2.498739	-2.211000	0.016843
C	-3.196937	-2.461619	1.191345
H	3.590670	-2.050498	-0.686162
H	4.214722	0.135535	0.102632
H	0.463379	-1.602916	1.383092
H	0.898005	-0.020055	2.016962
H	0.422897	-0.201601	0.329520
H	2.736955	-2.515703	2.245248
H	4.228804	-1.799790	1.637380
H	3.238714	-0.920742	2.800066
H	1.399517	-0.747322	-2.257844
H	-0.095283	-2.010897	-3.480924
H	-0.864439	-3.288856	-2.531998
H	0.411484	-3.691621	-3.658483
H	2.007926	-3.805816	-0.170729
H	1.970878	-4.721533	-1.676856
H	0.499339	-4.504258	-0.756189
H	1.878458	3.780745	-0.718737
H	1.940292	3.991114	1.030846
H	-0.481373	2.306515	-1.697730
H	-0.310183	3.323274	2.500407
H	-3.104101	1.472814	-1.569422
H	-3.993631	2.076709	-0.180661
H	-4.414481	0.647520	1.755101
H	-1.934462	-0.746308	-1.441756
H	-4.430489	-1.615201	2.729279
H	-1.962323	-3.012229	-0.476442
H	-3.206262	-3.456671	1.617584

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	1.441164
O1	C10	1.329862
O2	C10	1.206804
O3	C17	1.346990
O3	C18	1.354306
C4	C7	1.508790
C4	C6	1.504091
C4	C5	1.514418
C4	C8	1.507542
C5	C9	1.486836
C5	H26	1.086813
C5	C6	1.503554
C6	C10	1.488532
C6	H27	1.087558
C7	H30	1.090389
C7	H29	1.091842
C7	H28	1.092439
C8	H31	1.092398
C8	H32	1.091174
C8	H33	1.092423
C9	C11	1.336309
C9	H34	1.083765
C11	C13	1.498316
C11	C12	1.498303
C12	H35	1.090136
C12	H37	1.093786
C12	H36	1.093279
C13	H40	1.093218
C13	H39	1.094286
C13	H38	1.089361
C14	H42	1.088578
C14	H41	1.090137
C14	C15	1.486881
C15	C17	1.354100
C15	C16	1.433658
C16	C18	1.353304
C16	H43	1.078101
C17	H44	1.079455
C18	C19	1.485712
C19	C20	1.511568
C19	H46	1.093067
C19	H45	1.090827
C20	C21	1.391147
C20	C22	1.393120
C21	H47	1.083764
C21	C23	1.389099
C22	H48	1.084487
C22	C24	1.387375
C23	H49	1.082757
C23	C25	1.387655
C24	H50	1.083070
C24	C25	1.389153
C25	H51	1.082541

Solvation input


CPCM Dielectric	-0.02539501Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1079.74557445	Eh
Nuclear Repulsion	2262.48904348	Eh
Electronic Energy	-3342.23461793	Eh
One Electron Energy	-5964.49083384	Eh
Two Electron Energy	2622.25621591	Eh
Potential Energy	-2154.60529660	Eh
Kinetic Energy	1074.85972214	Eh
Virial Ratio	2.00454557
Dispersion correction	-0.030186134	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.87507	-4.93015	-0.05507
y	-21.56065	21.21807	-0.34258
z	-0.90084	1.80114	0.90030
μ [Debye]			2.45245

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74557445	Eh
Final Single Point Energy	-1079.77576059
CPCM Dielectric	-0.02539501	Eh
Nuclear Repulsion	2262.48904348	Eh
Dispersion correction	-0.030186134	Eh

Report data

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