Resmethrin_RS_CONF92_octanol

Title:	Resmethrin_RS_CONF92_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/444902
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_CONF92_octanol
O	2.017389	0.950330	0.808813
O	2.640044	2.281418	-0.867433
O	-1.651178	3.188527	-0.435260
C	4.217573	-0.941811	-0.235811
C	2.887685	-1.440819	-0.691791
C	3.279843	0.015188	-0.953994
C	4.531305	-0.776923	1.230881
C	5.425230	-1.359982	-1.042594
C	1.813409	-1.851780	0.243185
C	2.627503	1.188961	-0.344825
C	0.560666	-2.152225	-0.110455
C	-0.442661	-2.609683	0.904147
C	0.039538	-2.037275	-1.509732
C	1.280199	2.020120	1.417456
C	-0.013039	2.246203	0.722039
C	-1.089594	1.309191	0.587823
C	-0.413593	3.362671	0.074879
C	-2.057234	1.934979	-0.123030
C	-3.410730	1.531157	-0.594893
C	-3.720046	0.102113	-0.241274
C	-4.111483	-0.238143	1.051420
C	-3.597683	-0.907928	-1.190093
C	-4.373141	-1.558603	1.387866
C	-3.859860	-2.230919	-0.857551
C	-4.247916	-2.559945	0.433040
H	2.919814	-2.021139	-1.609670
H	3.565459	0.230240	-1.977472
H	3.677791	-0.510407	1.848082
H	4.938657	-1.710107	1.625876
H	5.291597	-0.005829	1.371307
H	5.826033	-2.306166	-0.672523
H	5.183950	-1.493800	-2.097961
H	6.220063	-0.614249	-0.975319
H	2.080212	-1.947016	1.291136
H	-0.816223	-3.610316	0.669065
H	-1.317787	-1.953866	0.917728
H	-0.027175	-2.634939	1.912072
H	0.801024	-1.752937	-2.234230
H	-0.752428	-1.284874	-1.555594
H	-0.408415	-2.977577	-1.841420
H	1.876257	2.933338	1.459050
H	1.116315	1.683143	2.440549
H	-1.126591	0.306320	0.982390
H	0.056521	4.318672	-0.097464
H	-3.475255	1.668145	-1.678273
H	-4.162271	2.196648	-0.157770
H	-4.212751	0.537407	1.802098
H	-3.296619	-0.658326	-2.200852
H	-4.676859	-1.805906	2.397255
H	-3.758404	-3.003862	-1.608923
H	-4.451004	-3.590451	0.695261

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	1.434694
O1	C10	1.326674
O2	C10	1.211090
O3	C18	1.354161
O3	C17	1.349883
C4	C7	1.508907
C4	C8	1.511357
C4	C5	1.491821
C4	C6	1.520188
C5	H26	1.086419
C5	C9	1.482275
C5	C6	1.530521
C6	H27	1.084127
C6	C10	1.474577
C7	H30	1.091948
C7	H28	1.086487
C7	H29	1.092149
C8	H31	1.092181
C8	H32	1.090836
C8	H33	1.091972
C9	H34	1.085567
C9	C11	1.335924
C11	C13	1.497586
C11	C12	1.498449
C12	H36	1.093675
C12	H37	1.090495
C12	H35	1.093654
C13	H38	1.088856
C13	H39	1.093353
C13	H40	1.093090
C14	C15	1.485659
C14	H41	1.091321
C14	H42	1.089555
C15	C17	1.351207
C15	C16	1.433519
C16	C18	1.353976
C16	H43	1.078333
C17	H44	1.079188
C18	C19	1.489187
C19	H45	1.093911
C19	C20	1.504290
C19	H46	1.094883
C20	C22	1.391191
C20	C21	1.392859
C21	H47	1.084090
C21	C23	1.387543
C22	H48	1.083778
C22	C24	1.389110
C23	H49	1.082714
C23	C25	1.389266
C24	C25	1.387253
C24	H50	1.082725
C25	H51	1.082565

Solvation input


CPCM Dielectric	-0.02634903Eh
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	-1079.74839379	Eh
Nuclear Repulsion	2226.74123563	Eh
Electronic Energy	-3306.48962942	Eh
One Electron Energy	-5892.67990759	Eh
Two Electron Energy	2586.19027817	Eh
Potential Energy	-2154.61504095	Eh
Kinetic Energy	1074.86664716	Eh
Virial Ratio	2.00454172
Dispersion correction	-0.028995404	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.20675	-10.56497	-0.35822
y	-18.60433	17.37397	-1.23036
z	1.03691	-0.34824	0.68867
μ [Debye]			3.69775

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74839379	Eh
Final Single Point Energy	-1079.77738919
CPCM Dielectric	-0.02634903	Eh
Nuclear Repulsion	2226.74123563	Eh
Dispersion correction	-0.028995404	Eh

Report data

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