Resmethrin_RR_CONF128_octanol

Title:	Resmethrin_RR_CONF128_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445428
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_CONF128_octanol
O	1.668241	-1.846387	-0.660730
O	1.984658	-1.710089	1.548079
O	-2.562534	-2.424017	-0.589744
C	1.313849	1.247032	-0.182144
C	2.463380	0.905380	-1.089442
C	2.352263	0.220565	0.246905
C	1.331257	2.558315	0.563887
C	-0.077305	0.812853	-0.577828
C	3.583772	1.852806	-1.314845
C	1.991389	-1.197428	0.452073
C	3.745186	2.615541	-2.399540
C	4.914481	3.543239	-2.529975
C	2.792880	2.633114	-3.555367
C	1.017270	-3.127444	-0.544700
C	-0.426594	-2.922531	-0.255260
C	-1.047636	-2.653945	1.007373
C	-1.402781	-2.770149	-1.181824
C	-2.338914	-2.345827	0.743579
C	-3.431387	-1.803495	1.594711
C	-3.358801	-0.293241	1.606668
C	-3.902913	0.455471	0.566230
C	-2.665934	0.366935	2.617388
C	-3.751617	1.835287	0.535067
C	-2.515060	1.746858	2.589773
C	-3.054412	2.485107	1.544837
H	2.185200	0.302098	-1.947771
H	3.026440	0.574882	1.020549
H	0.977195	3.368468	-0.077878
H	2.324842	2.829664	0.919938
H	0.669733	2.514246	1.431959
H	-0.679423	0.566896	0.299881
H	-0.086534	-0.045219	-1.247086
H	-0.579755	1.630784	-1.098775
H	4.322565	1.928367	-0.521546
H	5.500959	3.317129	-3.424671
H	4.582066	4.579786	-2.634842
H	5.581860	3.490650	-1.669559
H	3.302605	2.368035	-4.485547
H	1.948610	1.956852	-3.432165
H	2.389960	3.638735	-3.703366
H	1.509852	-3.745719	0.205722
H	1.157994	-3.598431	-1.516123
H	-0.586026	-2.666516	1.981523
H	-1.413700	-2.873290	-2.256222
H	-3.311679	-2.191258	2.607030
H	-4.404339	-2.142238	1.231703
H	-4.448294	-0.041357	-0.227795
H	-2.234212	-0.204631	3.431053
H	-4.178769	2.404059	-0.281298
H	-1.973509	2.244947	3.384231
H	-2.934955	3.560718	1.519205

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	1.441643
O1	C10	1.328120
O2	C10	1.209998
O3	C17	1.347365
O3	C18	1.354204
C4	C6	1.521848
C4	C5	1.503774
C4	C7	1.508751
C4	C8	1.510095
C5	H26	1.085386
C5	C9	1.484487
C5	C6	1.505703
C6	C10	1.477507
C6	H27	1.085624
C7	H30	1.092293
C7	H29	1.089777
C7	H28	1.092506
C8	H32	1.088246
C8	H31	1.092435
C8	H33	1.092178
C9	H34	1.086668
C9	C11	1.335808
C11	C12	1.498295
C11	C13	1.497709
C12	H37	1.090172
C12	H36	1.093584
C12	H35	1.093418
C13	H38	1.093307
C13	H40	1.093399
C13	H39	1.088715
C14	H42	1.088712
C14	H41	1.089970
C14	C15	1.486778
C15	C17	1.354504
C15	C16	1.432506
C16	C18	1.353485
C16	H43	1.078058
C17	H44	1.079393
C18	C19	1.487295
C19	H46	1.092317
C19	H45	1.090633
C19	C20	1.512045
C20	C21	1.392530
C20	C22	1.391924
C21	C23	1.388436
C21	H47	1.083861
C22	C24	1.388421
C22	H48	1.084031
C23	H49	1.082780
C23	C25	1.388523
C24	H50	1.082836
C24	C25	1.388454
C25	H51	1.082528

Solvation input


CPCM Dielectric	-0.02524030Eh
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	-1079.74924533	Eh
Nuclear Repulsion	2208.58418960	Eh
Electronic Energy	-3288.33343493	Eh
One Electron Energy	-5856.42283333	Eh
Two Electron Energy	2568.08939841	Eh
Potential Energy	-2154.60817981	Eh
Kinetic Energy	1074.85893449	Eh
Virial Ratio	2.00454972
Dispersion correction	-0.028150253	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.84268	-12.26839	-0.42571
y	22.04251	-21.43860	0.60391
z	-9.79846	8.71459	-1.08387
μ [Debye]			3.33423

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74924533	Eh
Final Single Point Energy	-1079.77739558
CPCM Dielectric	-0.0252403	Eh
Nuclear Repulsion	2208.5841896	Eh
Dispersion correction	-0.028150253	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License