Resmethrin_RR_CONF404_octanol

Title:	Resmethrin_RR_CONF404_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405241
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_CONF404_octanol
O	1.100498	-1.322724	-1.506612
O	0.954793	0.908187	-1.447292
O	-2.542033	-2.303916	0.881116
C	3.535137	0.538413	0.317294
C	3.893529	1.064083	-1.040666
C	3.023356	-0.172695	-0.924407
C	4.567091	-0.210731	1.125234
C	2.596342	1.348998	1.177608
C	5.249395	0.956554	-1.611037
C	1.602128	-0.104455	-1.313457
C	5.879894	1.935352	-2.266987
C	7.264524	1.740440	-2.804586
C	5.263377	3.289056	-2.507869
C	-0.286866	-1.444512	-1.860843
C	-1.158853	-1.499809	-0.657457
C	-1.462651	-0.464702	0.288574
C	-1.843891	-2.588406	-0.235983
C	-2.301000	-1.010676	1.200351
C	-2.993671	-0.461284	2.395284
C	-4.468004	-0.246288	2.148818
C	-5.378504	-1.286100	2.316685
C	-4.935081	0.990825	1.714320
C	-6.728135	-1.092560	2.055150
C	-6.284375	1.188139	1.455227
C	-7.185338	0.145246	1.623367
H	3.348120	1.959432	-1.321295
H	3.502484	-1.123473	-1.132341
H	5.184958	-0.874405	0.521539
H	4.082048	-0.822882	1.888209
H	5.232843	0.487521	1.637195
H	1.931996	1.992142	0.604637
H	3.175480	1.992889	1.842741
H	1.980533	0.701385	1.805704
H	5.763031	0.008408	-1.483052
H	7.958524	2.467415	-2.373334
H	7.652008	0.742679	-2.597820
H	7.292269	1.895857	-3.886699
H	5.928415	3.928608	-3.088194
H	4.322926	3.221001	-3.058381
H	5.049195	3.814163	-1.574719
H	-0.356734	-2.380048	-2.414608
H	-0.578537	-0.637475	-2.534093
H	-1.108867	0.553478	0.287692
H	-1.925521	-3.593211	-0.621665
H	-2.515766	0.484652	2.652833
H	-2.850339	-1.130726	3.248041
H	-5.033410	-2.253977	2.661221
H	-4.236854	1.809229	1.581237
H	-7.424600	-1.910367	2.190878
H	-6.632030	2.158292	1.123194
H	-8.238160	0.297384	1.422497

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	1.331586
O1	C14	1.437042
O2	C10	1.209297
O3	C18	1.353690
O3	C17	1.347682
C4	C5	1.499610
C4	C7	1.509607
C4	C6	1.519676
C4	C8	1.509478
C5	H26	1.085299
C5	C9	1.474876
C5	C6	1.516686
C6	C10	1.475095
C6	H27	1.084794
C7	H30	1.092193
C7	H28	1.089344
C7	H29	1.091845
C8	H32	1.091970
C8	H31	1.087789
C8	H33	1.092304
C9	H34	1.085902
C9	C11	1.336355
C11	C12	1.498067
C11	C13	1.506862
C12	H35	1.093667
C12	H37	1.093569
C12	H36	1.090148
C13	H38	1.089991
C13	H39	1.091853
C13	H40	1.091962
C14	H42	1.090709
C14	C15	1.487130
C14	H41	1.089387
C15	C17	1.353499
C15	C16	1.434822
C16	H43	1.077894
C16	C18	1.353608
C17	H44	1.079373
C18	C19	1.486435
C19	C20	1.510174
C19	H45	1.090651
C19	H46	1.093568
C20	C22	1.391904
C20	C21	1.392264
C21	H47	1.083781
C21	C23	1.388295
C22	H48	1.083982
C22	C24	1.388040
C23	H49	1.082725
C23	C25	1.388393
C24	H50	1.082731
C24	C25	1.388392
C25	H51	1.082557

Solvation input


CPCM Dielectric	-0.02477261Eh
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	-1079.75391282	Eh
Nuclear Repulsion	2040.19013376	Eh
Electronic Energy	-3119.94404658	Eh
One Electron Energy	-5519.63243392	Eh
Two Electron Energy	2399.68838734	Eh
Potential Energy	-2154.60748741	Eh
Kinetic Energy	1074.85357459	Eh
Virial Ratio	2.00455908
Dispersion correction	-0.022096382	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.68444	-29.07371	0.61074
y	12.76443	-13.16316	-0.39873
z	-2.15246	2.40282	0.25036
μ [Debye]			1.96009

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75391282	Eh
Final Single Point Energy	-1079.7760092
CPCM Dielectric	-0.02477261	Eh
Nuclear Repulsion	2040.19013376	Eh
Dispersion correction	-0.022096382	Eh

Report data

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