Resmethrin_RR_CONF826_octanol

Title:	Resmethrin_RR_CONF826_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409285
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_CONF826_octanol
O	1.375058	-1.355348	0.928034
O	1.740739	-1.613538	-1.260870
O	-2.538545	-2.350329	-1.014075
C	2.106070	1.535075	-0.874619
C	3.380293	0.854938	-1.292091
C	2.595650	0.310980	-0.120509
C	2.168742	2.846283	-0.129793
C	0.903656	1.428253	-1.780594
C	4.712916	1.447479	-1.058005
C	1.880132	-0.975432	-0.244946
C	5.701044	1.531928	-1.954468
C	7.027581	2.124509	-1.584974
C	5.600864	1.028294	-3.366394
C	0.544256	-2.525265	0.947748
C	-0.785149	-2.259024	0.338393
C	-1.767672	-1.314395	0.783348
C	-1.311454	-2.848675	-0.757939
C	-2.809788	-1.411840	-0.076374
C	-4.114962	-0.704755	-0.193488
C	-4.451891	0.050973	1.062486
C	-5.042533	-0.606018	2.139138
C	-4.160531	1.405835	1.182262
C	-5.342586	0.077955	3.307885
C	-4.457502	2.093759	2.352087
C	-5.051295	1.431917	3.417366
H	3.287132	0.262577	-2.196171
H	2.985960	0.513393	0.871621
H	1.244414	3.014284	0.426495
H	2.288214	3.677974	-0.827570
H	2.991247	2.891945	0.582872
H	-0.023988	1.429848	-1.203118
H	0.910369	0.533496	-2.400340
H	0.871652	2.286955	-2.454540
H	4.901111	1.830181	-0.059032
H	7.246440	3.007194	-2.192064
H	7.072469	2.418181	-0.536005
H	7.839908	1.416050	-1.770564
H	6.220051	1.628371	-4.035662
H	5.965079	-0.000016	-3.444896
H	4.585162	1.045669	-3.759405
H	0.447723	-2.767787	2.005609
H	1.042334	-3.364030	0.458005
H	-1.694936	-0.656677	1.635463
H	-0.942777	-3.611545	-1.426453
H	-4.901317	-1.432630	-0.413067
H	-4.087346	-0.018472	-1.045979
H	-5.273033	-1.662304	2.059558
H	-3.699940	1.929901	0.352735
H	-5.807653	-0.445811	4.133530
H	-4.227196	3.148887	2.429002
H	-5.288708	1.967545	4.327750

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	1.332411
O1	C14	1.435035
O2	C10	1.207771
O3	C17	1.348965
O3	C18	1.354111
C4	C8	1.509305
C4	C7	1.509291
C4	C6	1.518808
C4	C5	1.503500
C5	H26	1.084865
C5	C6	1.511344
C5	C9	1.477087
C6	C10	1.477263
C6	H27	1.085189
C7	H29	1.092189
C7	H30	1.089262
C7	H28	1.091816
C8	H32	1.088449
C8	H33	1.092061
C8	H31	1.092705
C9	C11	1.336852
C9	H34	1.086198
C11	C12	1.499126
C11	C13	1.502404
C12	H37	1.093724
C12	H35	1.093431
C12	H36	1.090227
C13	H40	1.089225
C13	H39	1.093726
C13	H38	1.091515
C14	C15	1.486444
C14	H41	1.089590
C14	H42	1.091539
C15	C16	1.433757
C15	C17	1.351528
C16	H43	1.078881
C16	C18	1.354483
C17	H44	1.079261
C18	C19	1.489014
C19	H45	1.093788
C19	C20	1.504033
C19	H46	1.094755
C20	C21	1.392722
C20	C22	1.391003
C21	C23	1.387019
C21	H47	1.084068
C22	C24	1.389216
C22	H48	1.083930
C23	H49	1.082732
C23	C25	1.389262
C24	H50	1.082706
C24	C25	1.387604
C25	H51	1.082618

Solvation input


CPCM Dielectric	-0.02521979Eh
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	-1079.75421634	Eh
Nuclear Repulsion	2083.27154016	Eh
Electronic Energy	-3163.02575650	Eh
One Electron Energy	-5605.78881722	Eh
Two Electron Energy	2442.76306072	Eh
Potential Energy	-2154.60705934	Eh
Kinetic Energy	1074.85284300	Eh
Virial Ratio	2.00456004
Dispersion correction	-0.022821869	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.38910	-22.46866	-0.07956
y	17.75633	-17.06781	0.68852
z	-7.62265	8.34202	0.71938
μ [Debye]			2.53911

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75421634	Eh
Final Single Point Energy	-1079.77703821
CPCM Dielectric	-0.02521979	Eh
Nuclear Repulsion	2083.27154016	Eh
Dispersion correction	-0.022821869	Eh

Report data

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