Resmethrin_RS_CONF86_octanol

Title:	Resmethrin_RS_CONF86_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/444906
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_RS_CONF86_octanol
O	2.003964	1.271401	0.074214
O	3.995901	2.054620	-0.543330
O	-2.165443	2.216905	-0.568067
C	3.583827	-1.253989	0.902034
C	2.852039	-1.504740	-0.372657
C	3.750991	-0.274335	-0.249799
C	2.839335	-0.863819	2.155292
C	4.800683	-2.102084	1.190647
C	1.371067	-1.443067	-0.466129
C	3.278000	1.123170	-0.250238
C	0.676545	-1.262972	-1.591211
C	-0.821700	-1.237004	-1.584622
C	1.317969	-1.015133	-2.921096
C	1.421589	2.581879	0.011834
C	-0.047595	2.384119	0.064658
C	-0.826481	1.897796	1.163915
C	-0.918903	2.555341	-0.955593
C	-2.103343	1.813716	0.722662
C	-3.355986	1.303397	1.339340
C	-3.653438	-0.104380	0.878741
C	-3.197143	-1.194570	1.614302
C	-4.334618	-0.336822	-0.312665
C	-3.418268	-2.491455	1.171746
C	-4.554558	-1.632975	-0.759471
C	-4.096548	-2.714515	-0.018844
H	3.305189	-2.256910	-1.013860
H	4.704789	-0.351777	-0.759492
H	3.482250	-0.276943	2.814286
H	1.936031	-0.286604	1.977861
H	2.546514	-1.762424	2.702501
H	5.508458	-1.569379	1.829149
H	4.515211	-3.020626	1.707990
H	5.325661	-2.386800	0.277804
H	0.816587	-1.579732	0.458055
H	-1.197885	-0.297340	-1.998490
H	-1.229548	-1.353758	-0.580608
H	-1.234593	-2.033161	-2.210392
H	0.851475	-1.619150	-3.703513
H	2.387269	-1.223151	-2.930771
H	1.183948	0.030154	-3.217949
H	1.707518	3.086187	-0.912936
H	1.781463	3.181269	0.851159
H	-0.473693	1.641096	2.150892
H	-0.798168	2.903879	-1.969895
H	-4.191259	1.965833	1.098345
H	-3.235193	1.324270	2.423031
H	-2.663023	-1.027781	2.542690
H	-4.700412	0.499774	-0.896551
H	-3.060159	-3.328332	1.758007
H	-5.086737	-1.798054	-1.687844
H	-4.269804	-3.725003	-0.366364

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	1.435411
O1	C10	1.323030
O2	C10	1.211975
O3	C17	1.348546
O3	C18	1.353661
C4	C8	1.511060
C4	C5	1.491049
C4	C7	1.509025
C4	C6	1.521310
C5	H26	1.087311
C5	C9	1.485200
C5	C6	1.528759
C6	H27	1.084212
C6	C10	1.475378
C7	H28	1.091804
C7	H29	1.086562
C7	H30	1.092096
C8	H32	1.092180
C8	H31	1.091973
C8	H33	1.090847
C9	C11	1.334393
C9	H34	1.086389
C11	C13	1.497145
C11	C12	1.498485
C12	H35	1.093513
C12	H37	1.093588
C12	H36	1.089961
C13	H40	1.094855
C13	H39	1.089389
C13	H38	1.092991
C14	H42	1.092357
C14	H41	1.091458
C14	C15	1.483375
C15	C17	1.352556
C15	C16	1.432320
C16	H43	1.079110
C16	C18	1.353569
C17	H44	1.079289
C18	C19	1.486550
C19	C20	1.510783
C19	H46	1.090602
C19	H45	1.092969
C20	C22	1.391935
C20	C21	1.392038
C21	H47	1.083977
C21	C23	1.388043
C22	C24	1.388532
C22	H48	1.083799
C23	C25	1.388281
C23	H49	1.082731
C24	H50	1.082747
C24	C25	1.388535
C25	H51	1.082531

Solvation input


CPCM Dielectric	-0.02771683Eh
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	-1079.74859373	Eh
Nuclear Repulsion	2234.17988784	Eh
Electronic Energy	-3313.92848157	Eh
One Electron Energy	-5907.43672989	Eh
Two Electron Energy	2593.50824832	Eh
Potential Energy	-2154.61579496	Eh
Kinetic Energy	1074.86720124	Eh
Virial Ratio	2.00454139
Dispersion correction	-0.029171066	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.18892	-8.21188	-1.02295
y	-14.52485	13.71102	-0.81383
z	-0.02307	0.51765	0.49458
μ [Debye]			3.55249

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74859373	Eh
Final Single Point Energy	-1079.77776479
CPCM Dielectric	-0.02771683	Eh
Nuclear Repulsion	2234.17988784	Eh
Dispersion correction	-0.029171066	Eh

Report data

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