Resmethrin_RR_CONF37_octanol

Title:	Resmethrin_RR_CONF37_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409390
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_CONF37_octanol
O	1.830578	-2.193304	0.262208
O	1.356605	-1.462635	-1.797993
O	-2.484344	-2.598054	-0.308239
C	1.305316	1.211115	-0.068350
C	2.408918	1.229503	-1.090242
C	2.269234	0.039247	-0.172927
C	1.416024	2.057873	1.175946
C	-0.119055	1.069248	-0.551060
C	3.596514	2.097932	-0.958413
C	1.781039	-1.255841	-0.686220
C	4.139058	2.864218	-1.910708
C	5.368774	3.676117	-1.629980
C	3.616699	2.995811	-3.308466
C	1.069227	-3.393736	0.046266
C	-0.378199	-3.084547	0.183252
C	-1.042704	-2.629967	1.368808
C	-1.307347	-3.035949	-0.798791
C	-2.315995	-2.343731	1.011269
C	-3.455081	-1.727121	1.741795
C	-3.479269	-0.230937	1.528513
C	-2.883544	0.621126	2.454162
C	-4.040447	0.316968	0.378048
C	-2.848885	1.992034	2.237615
C	-4.006003	1.687319	0.158253
C	-3.409737	2.529720	1.087427
H	2.068363	1.050498	-2.104638
H	2.977275	-0.036949	0.646066
H	0.768312	1.663585	1.961972
H	1.097156	3.082225	0.971225
H	2.427816	2.100219	1.577336
H	-0.733038	0.548727	0.188091
H	-0.203615	0.533296	-1.494162
H	-0.556171	2.058183	-0.700926
H	4.079350	2.095797	0.014878
H	5.184521	4.741035	-1.795855
H	5.721393	3.552106	-0.605956
H	6.185427	3.397355	-2.301567
H	3.425817	4.044809	-3.545712
H	4.359411	2.648710	-4.030423
H	2.696312	2.445643	-3.488902
H	1.409003	-4.077312	0.823069
H	1.299386	-3.841919	-0.921275
H	-0.616519	-2.517530	2.353869
H	-1.275482	-3.277443	-1.849933
H	-3.345010	-1.950251	2.803693
H	-4.398071	-2.174390	1.418094
H	-2.441426	0.208739	3.353863
H	-4.511682	-0.330118	-0.352728
H	-2.384886	2.640586	2.970094
H	-4.448256	2.098257	-0.740539
H	-3.384251	3.598401	0.916801

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	1.437819
O1	C10	1.334469
O2	C10	1.207869
O3	C17	1.348227
O3	C18	1.354298
C4	C7	1.509148
C4	C5	1.504174
C4	C6	1.520970
C4	C8	1.510618
C5	H26	1.084905
C5	C6	1.509201
C5	C9	1.477136
C6	C10	1.476163
C6	H27	1.085301
C7	H28	1.092168
C7	H29	1.092193
C7	H30	1.089326
C8	H33	1.091569
C8	H32	1.088042
C8	H31	1.092823
C9	H34	1.086476
C9	C11	1.337316
C11	C13	1.497966
C11	C12	1.500063
C12	H35	1.093396
C12	H36	1.090112
C12	H37	1.093462
C13	H38	1.092300
C13	H40	1.087361
C13	H39	1.092393
C14	H41	1.089104
C14	H42	1.090861
C14	C15	1.486407
C15	C16	1.433092
C15	C17	1.352807
C16	H43	1.079176
C16	C18	1.353157
C17	H44	1.078997
C18	C19	1.487075
C19	H45	1.090656
C19	C20	1.511503
C19	H46	1.092731
C20	C22	1.392369
C20	C21	1.392022
C21	H47	1.083971
C21	C23	1.388338
C22	C24	1.388293
C22	H48	1.083889
C23	H49	1.082793
C23	C25	1.388018
C24	H50	1.082721
C24	C25	1.388718
C25	H51	1.082516

Solvation input


CPCM Dielectric	-0.02566681Eh
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	-1079.75319354	Eh
Nuclear Repulsion	2185.37678192	Eh
Electronic Energy	-3265.12997547	Eh
One Electron Energy	-5810.30096488	Eh
Two Electron Energy	2545.17098942	Eh
Potential Energy	-2154.61305804	Eh
Kinetic Energy	1074.85986450	Eh
Virial Ratio	2.00455253
Dispersion correction	-0.026727399	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.53461	-14.50946	0.02514
y	22.36439	-22.02944	0.33495
z	-3.20580	4.31282	1.10702
μ [Debye]			2.94050

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75319354	Eh
Final Single Point Energy	-1079.77992094
CPCM Dielectric	-0.02566681	Eh
Nuclear Repulsion	2185.37678192	Eh
Dispersion correction	-0.026727399	Eh

Report data

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