Resmethrin_RS_CONF121_octanol

Title:	Resmethrin_RS_CONF121_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404864
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_CONF121_octanol
O	2.063205	1.735544	-0.997705
O	2.621824	1.182400	1.096562
O	-2.334304	2.330398	-0.505528
C	4.546048	-0.883656	-0.222634
C	3.237358	-1.575370	-0.077783
C	3.300864	-0.193705	-0.746719
C	5.286283	-0.362204	0.984034
C	5.473673	-1.391778	-1.302222
C	2.565948	-1.783628	1.225793
C	2.656256	0.954016	-0.089996
C	1.260219	-2.040508	1.339176
C	0.617125	-2.290508	2.667262
C	0.356772	-2.078948	0.137411
C	1.283454	2.848429	-0.539783
C	-0.127957	2.448771	-0.291479
C	-0.644703	1.519946	0.672348
C	-1.206097	2.897501	-0.975626
C	-1.985655	1.484502	0.491945
C	-3.071431	0.710711	1.142573
C	-3.884665	-0.122807	0.178699
C	-3.273068	-0.839074	-0.848419
C	-5.266042	-0.209197	0.320104
C	-4.025387	-1.625798	-1.708406
C	-6.021809	-0.997524	-0.538191
C	-5.403598	-1.707651	-1.557277
H	3.042373	-2.357730	-0.807616
H	3.188968	-0.198965	-1.824594
H	5.940099	0.465245	0.701574
H	4.641950	-0.012503	1.785365
H	5.919530	-1.152594	1.392530
H	6.133149	-0.598313	-1.659467
H	6.102000	-2.199020	-0.919745
H	4.924921	-1.780130	-2.161445
H	3.177215	-1.752244	2.122285
H	0.121422	-3.264857	2.688645
H	-0.159168	-1.547277	2.870949
H	1.335263	-2.259706	3.486873
H	0.610116	-2.905169	-0.532205
H	0.428355	-1.163868	-0.455100
H	-0.687362	-2.205776	0.423804
H	1.326821	3.581390	-1.344747
H	1.739233	3.298376	0.343098
H	-0.091227	0.949708	1.401351
H	-1.312793	3.600228	-1.787925
H	-3.739532	1.382163	1.690099
H	-2.609406	0.065080	1.894044
H	-2.198659	-0.783673	-0.982018
H	-5.758528	0.346755	1.109607
H	-3.533132	-2.174590	-2.501435
H	-7.095931	-1.050854	-0.412637
H	-5.990661	-2.318904	-2.230818

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	1.336574
O1	C14	1.433952
O2	C10	1.208828
O3	C18	1.353532
O3	C17	1.347386
C4	C6	1.516964
C4	C7	1.508611
C4	C5	1.487320
C4	C8	1.511352
C5	C9	1.481038
C5	H26	1.087549
C5	C6	1.536394
C6	C10	1.471077
C6	H27	1.083680
C7	H29	1.086088
C7	H28	1.091756
C7	H30	1.092056
C8	H33	1.090968
C8	H32	1.092119
C8	H31	1.091842
C9	H34	1.085509
C9	C11	1.335579
C11	C12	1.496624
C11	C13	1.503972
C12	H37	1.090153
C12	H36	1.093852
C12	H35	1.093405
C13	H39	1.092504
C13	H40	1.090102
C13	H38	1.093257
C14	H41	1.089532
C14	H42	1.090718
C14	C15	1.487771
C15	C16	1.434819
C15	C17	1.353441
C16	H43	1.078403
C16	C18	1.353497
C17	H44	1.079370
C18	C19	1.483570
C19	H46	1.093167
C19	H45	1.094071
C19	C20	1.511673
C20	C22	1.391280
C20	C21	1.393578
C21	H47	1.084100
C21	C23	1.387262
C22	H48	1.083947
C22	C24	1.388997
C23	H49	1.082766
C23	C25	1.388886
C24	H50	1.082749
C24	C25	1.387444
C25	H51	1.082557

Solvation input


CPCM Dielectric	-0.02535778Eh
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	-1079.74928519	Eh
Nuclear Repulsion	2175.99786013	Eh
Electronic Energy	-3255.74714532	Eh
One Electron Energy	-5791.24208142	Eh
Two Electron Energy	2535.49493610	Eh
Potential Energy	-2154.60810161	Eh
Kinetic Energy	1074.85881641	Eh
Virial Ratio	2.00454987
Dispersion correction	-0.026706255	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.44597	-14.50614	-0.06017
y	-15.32072	14.91416	-0.40656
z	3.95054	-4.60223	-0.65169
μ [Debye]			1.95837

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74928519	Eh
Final Single Point Energy	-1079.77599145
CPCM Dielectric	-0.02535778	Eh
Nuclear Repulsion	2175.99786013	Eh
Dispersion correction	-0.026706255	Eh

Report data

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