Resmethrin_RR_CONF301_octanol

Title:	Resmethrin_RR_CONF301_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462955
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RR_CONF301_octanol
O	1.163991	-1.375219	-1.317316
O	2.204763	-1.901202	0.587530
O	-1.921379	-2.882037	1.341058
C	1.295241	1.488205	-0.042787
C	2.150746	1.353539	-1.257768
C	2.289817	0.337536	-0.143099
C	1.630076	2.535054	0.992427
C	-0.189234	1.241221	-0.165891
C	3.274262	2.282438	-1.549126
C	1.889211	-1.078616	-0.242055
C	4.382680	1.951139	-2.216702
C	5.458433	2.955531	-2.496007
C	4.641750	0.573965	-2.744887
C	0.532265	-2.668529	-1.361123
C	-0.652711	-2.678290	-0.464647
C	-1.901350	-2.016310	-0.693232
C	-0.728959	-3.182848	0.789274
C	-2.628549	-2.161290	0.438875
C	-3.924546	-1.577621	0.880587
C	-3.722978	-0.149347	1.333426
C	-3.119663	0.129456	2.558013
C	-4.069549	0.910105	0.500847
C	-2.863997	1.439612	2.937205
C	-3.816982	2.222537	0.879283
C	-3.209685	2.491134	2.097594
H	1.624140	0.986189	-2.134673
H	3.159654	0.456000	0.493862
H	2.703643	2.679370	1.115572
H	1.223352	2.251167	1.965212
H	1.192240	3.499282	0.724572
H	-0.702146	2.189366	-0.340497
H	-0.596858	0.811871	0.751857
H	-0.446470	0.581943	-0.991670
H	3.161719	3.309599	-1.212769
H	5.211408	3.943348	-2.106690
H	6.407898	2.646006	-2.050878
H	5.638964	3.052028	-3.569999
H	5.614507	0.205006	-2.409384
H	3.887423	-0.152116	-2.445696
H	4.677786	0.582014	-3.837904
H	1.241415	-3.456885	-1.107582
H	0.243418	-2.796643	-2.402995
H	-2.203060	-1.480279	-1.580147
H	-0.045459	-3.760759	1.391524
H	-4.351062	-2.181006	1.684967
H	-4.632789	-1.606598	0.051215
H	-2.843880	-0.682865	3.220666
H	-4.540518	0.708298	-0.454316
H	-2.392195	1.640155	3.890964
H	-4.093586	3.035064	0.219303
H	-3.008005	3.512958	2.392665

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	1.330452
O1	C14	1.440017
O2	C10	1.210137
O3	C18	1.354068
O3	C17	1.347894
C4	C5	1.492046
C4	C7	1.509859
C4	C6	1.524232
C4	C8	1.509908
C5	C9	1.486617
C5	C6	1.514625
C5	H26	1.086841
C6	H27	1.084606
C6	C10	1.475047
C7	H28	1.090201
C7	H30	1.092329
C7	H29	1.091937
C8	H32	1.092136
C8	H31	1.092037
C8	H33	1.087533
C9	H34	1.086675
C9	C11	1.335667
C11	C12	1.498018
C11	C13	1.497566
C12	H37	1.093326
C12	H36	1.093357
C12	H35	1.090125
C13	H40	1.093640
C13	H38	1.093137
C13	H39	1.088907
C14	H42	1.088735
C14	H41	1.090267
C14	C15	1.485911
C15	C16	1.431631
C15	C17	1.353776
C16	C18	1.353331
C16	H43	1.079341
C17	H44	1.078823
C18	C19	1.488418
C19	C20	1.511840
C19	H45	1.092253
C19	H46	1.091011
C20	C21	1.393317
C20	C22	1.391308
C21	C23	1.387682
C21	H47	1.083988
C22	H48	1.083916
C22	C24	1.389058
C23	H49	1.082807
C23	C25	1.389297
C24	C25	1.387529
C24	H50	1.082720
C25	H51	1.082528

Solvation input


CPCM Dielectric	-0.02504243Eh
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	-1079.74898578	Eh
Nuclear Repulsion	2192.96701913	Eh
Electronic Energy	-3272.71600492	Eh
One Electron Energy	-5825.19815106	Eh
Two Electron Energy	2552.48214614	Eh
Potential Energy	-2154.61320613	Eh
Kinetic Energy	1074.86422034	Eh
Virial Ratio	2.00454454
Dispersion correction	-0.027484651	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.15734	-15.76581	-0.60846
y	18.75807	-17.96061	0.79747
z	-8.28928	7.22656	-1.06273
μ [Debye]			3.71447

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74898578	Eh
Final Single Point Energy	-1079.77647044
CPCM Dielectric	-0.02504243	Eh
Nuclear Repulsion	2192.96701913	Eh
Dispersion correction	-0.027484651	Eh

Report data

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