Resmethrin_RR_CONF998_octanol

Title:	Resmethrin_RR_CONF998_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409252
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_CONF998_octanol
O	1.022620	-1.034177	0.192283
O	3.114938	-1.807446	0.118822
O	-2.975985	-2.033514	1.600851
C	3.432283	0.716016	-1.780312
C	4.068697	0.967295	-0.445841
C	2.642473	0.458696	-0.508611
C	2.971106	1.884065	-2.618360
C	3.937733	-0.440001	-2.607624
C	4.317435	2.322789	0.084788
C	2.324988	-0.905879	-0.043517
C	5.451006	2.761629	0.641323
C	5.549260	4.156897	1.181981
C	6.694581	1.940130	0.803214
C	0.552141	-2.301207	0.682367
C	-0.924886	-2.211065	0.776576
C	-1.863750	-2.190868	-0.305123
C	-1.664558	-2.109717	1.904609
C	-3.092007	-2.082637	0.252279
C	-4.457000	-1.972824	-0.321993
C	-5.053712	-0.600878	-0.113142
C	-6.099408	-0.401981	0.780827
C	-4.546250	0.494900	-0.808249
C	-6.635380	0.865982	0.973066
C	-5.078546	1.760976	-0.618981
C	-6.126736	1.950568	0.273905
H	4.790333	0.211084	-0.156159
H	1.864816	1.187861	-0.307819
H	2.219866	1.561952	-3.342329
H	3.808210	2.306625	-3.178390
H	2.530914	2.685539	-2.026377
H	4.356085	-1.245851	-2.008402
H	4.724304	-0.094086	-3.281542
H	3.139523	-0.858633	-3.224760
H	3.483523	3.016947	0.030402
H	6.323804	4.728123	0.662921
H	4.610309	4.703109	1.090003
H	5.830120	4.148741	2.238882
H	6.848108	1.668513	1.851914
H	6.692574	1.019713	0.221350
H	7.574715	2.514551	0.503486
H	0.993880	-2.511020	1.658975
H	0.851531	-3.096784	-0.003044
H	-1.644161	-2.251457	-1.359894
H	-1.402302	-2.088437	2.951324
H	-5.112058	-2.732786	0.112394
H	-4.386273	-2.192455	-1.388927
H	-6.502781	-1.244940	1.329706
H	-3.727508	0.355016	-1.505152
H	-7.451472	1.004270	1.671000
H	-4.676610	2.601682	-1.170378
H	-6.543956	2.938556	0.421211

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	1.437671
O1	C10	1.329746
O2	C10	1.209627
O3	C17	1.348301
O3	C18	1.354445
C4	C6	1.518959
C4	C8	1.508741
C4	C5	1.499659
C4	C7	1.509751
C5	C6	1.515496
C5	H26	1.084679
C5	C9	1.476754
C6	H27	1.084781
C6	C10	1.476203
C7	H29	1.092215
C7	H30	1.089300
C7	H28	1.091902
C8	H32	1.092024
C8	H31	1.087878
C8	H33	1.092359
C9	C11	1.336898
C9	H34	1.086380
C11	C12	1.499579
C11	C13	1.499182
C12	H37	1.093613
C12	H36	1.090154
C12	H35	1.093454
C13	H38	1.094129
C13	H40	1.092901
C13	H39	1.088916
C14	C15	1.482771
C14	H41	1.092208
C14	H42	1.091955
C15	C17	1.352717
C15	C16	1.432462
C16	H43	1.079089
C16	C18	1.353154
C17	H44	1.079279
C18	C19	1.484942
C19	C20	1.510602
C19	H46	1.091599
C19	H45	1.093314
C20	C22	1.393349
C20	C21	1.390043
C21	H47	1.083770
C21	C23	1.389947
C22	H48	1.084242
C22	C24	1.386402
C23	C25	1.387037
C23	H49	1.082701
C24	C25	1.389925
C24	H50	1.082764
C25	H51	1.082540

Solvation input


CPCM Dielectric	-0.02685890Eh
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	-1079.75611929	Eh
Nuclear Repulsion	2015.21179253	Eh
Electronic Energy	-3094.96791182	Eh
One Electron Energy	-5469.38073104	Eh
Two Electron Energy	2374.41281922	Eh
Potential Energy	-2154.61180671	Eh
Kinetic Energy	1074.85568742	Eh
Virial Ratio	2.00455915
Dispersion correction	-0.020951214	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.06350	-27.55321	-0.48970
y	17.03661	-16.43318	0.60343
z	-7.70933	7.26829	-0.44104
μ [Debye]			2.27125

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75611929	Eh
Final Single Point Energy	-1079.7770705
CPCM Dielectric	-0.0268589	Eh
Nuclear Repulsion	2015.21179253	Eh
Dispersion correction	-0.020951214	Eh

Report data

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