Resmethrin_RS_CONF33_octanol

Title:	Resmethrin_RS_CONF33_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463383
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RS_CONF33_octanol
O	2.417799	2.163129	-0.161034
O	1.604559	0.808418	1.415304
O	-1.637793	1.742323	-1.343974
C	3.788998	-1.227009	0.629191
C	2.902966	-1.276186	-0.571600
C	3.388199	0.075340	-0.019660
C	3.280709	-1.643148	1.988611
C	5.236604	-1.609428	0.418073
C	1.478419	-1.679950	-0.510642
C	2.384101	1.011565	0.516187
C	0.612354	-1.530936	-1.517741
C	-0.791372	-2.041759	-1.423014
C	0.972367	-0.878268	-2.818550
C	1.409760	3.136358	0.138471
C	0.045580	2.655072	-0.223482
C	-1.091480	2.555793	0.637037
C	-0.353010	2.151890	-1.415249
C	-2.084009	1.992920	-0.090838
C	-3.455072	1.545549	0.259702
C	-3.533520	0.056157	0.515742
C	-2.740171	-0.531687	1.499486
C	-4.400992	-0.750070	-0.212165
C	-2.822437	-1.891118	1.757171
C	-4.482852	-2.114832	0.040687
C	-3.696148	-2.688885	1.027875
H	3.400938	-1.531138	-1.502610
H	4.150076	0.555041	-0.623970
H	3.817156	-1.112622	2.777605
H	2.220064	-1.473000	2.144103
H	3.466679	-2.709954	2.129546
H	5.879124	-1.137113	1.164210
H	5.364828	-2.690208	0.506681
H	5.600237	-1.313616	-0.567126
H	1.133044	-2.169761	0.394234
H	-1.018052	-2.715676	-2.253866
H	-1.511989	-1.222440	-1.486489
H	-0.970944	-2.581586	-0.494140
H	1.827257	-0.208267	-2.738901
H	0.131841	-0.304050	-3.212139
H	1.211636	-1.629865	-3.576652
H	1.698744	4.008833	-0.446714
H	1.448155	3.419560	1.192137
H	-1.148645	2.852388	1.672890
H	0.146357	2.026150	-2.363107
H	-4.159839	1.822322	-0.528136
H	-3.763066	2.087593	1.156597
H	-2.049768	0.078627	2.070398
H	-5.022086	-0.309104	-0.983122
H	-2.200515	-2.330175	2.527191
H	-5.165105	-2.727786	-0.534773
H	-3.759737	-3.750933	1.227817

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	1.432837
O1	C10	1.336362
O2	C10	1.207214
O3	C17	1.350368
O3	C18	1.353609
C4	C6	1.509225
C4	C8	1.512077
C4	C7	1.509819
C4	C5	1.493108
C5	H26	1.086166
C5	C9	1.481916
C5	C6	1.538412
C6	H27	1.084325
C6	C10	1.473724
C7	H30	1.092027
C7	H29	1.085401
C7	H28	1.091671
C8	H32	1.091961
C8	H33	1.091032
C8	H31	1.092078
C9	H34	1.085357
C9	C11	1.336608
C11	C13	1.499229
C11	C12	1.496783
C12	H35	1.093555
C12	H37	1.089250
C12	H36	1.092978
C13	H38	1.089074
C13	H40	1.094014
C13	H39	1.091386
C14	H42	1.091737
C14	H41	1.089571
C14	C15	1.491185
C15	C17	1.353652
C15	C16	1.429425
C16	H43	1.078994
C16	C18	1.353419
C17	H44	1.078709
C18	C19	1.484194
C19	H46	1.092288
C19	C20	1.513274
C19	H45	1.092698
C20	C21	1.393813
C20	C22	1.390093
C21	C23	1.386081
C21	H47	1.084011
C22	H48	1.083782
C22	C24	1.390399
C23	H49	1.082815
C23	C25	1.389847
C24	C25	1.386716
C24	H50	1.082745
C25	H51	1.082574

Solvation input


CPCM Dielectric	-0.02662895Eh
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	-1079.74742171	Eh
Nuclear Repulsion	2257.61177654	Eh
Electronic Energy	-3337.35919825	Eh
One Electron Energy	-5955.51947321	Eh
Two Electron Energy	2618.16027496	Eh
Potential Energy	-2154.62143545	Eh
Kinetic Energy	1074.87401374	Eh
Virial Ratio	2.00453393
Dispersion correction	-0.029236706	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.98968	-9.63672	0.35295
y	-14.35344	14.58209	0.22865
z	-2.47222	1.78136	-0.69086
μ [Debye]			2.05579

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74742171	Eh
Final Single Point Energy	-1079.77665841
CPCM Dielectric	-0.02662895	Eh
Nuclear Repulsion	2257.61177654	Eh
Dispersion correction	-0.029236706	Eh

Report data

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