Resmethrin_RS_CONF146_octanol

Title:	Resmethrin_RS_CONF146_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463367
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_CONF146_octanol
O	1.510874	1.726448	1.388097
O	2.012253	1.015859	-0.669859
O	-2.005099	2.410325	-1.124135
C	1.122348	-1.708403	0.643070
C	2.608119	-1.736854	0.523037
C	1.941640	-0.531302	1.163388
C	0.252771	-1.551818	-0.580296
C	0.484325	-2.564628	1.710150
C	3.313926	-1.692938	-0.783979
C	1.849501	0.780886	0.502912
C	4.536117	-1.191322	-0.973399
C	5.202952	-1.232346	-2.314111
C	5.322582	-0.522222	0.110667
C	1.017745	2.968928	0.862651
C	-0.341690	2.753402	0.300940
C	-1.499773	2.325629	1.027563
C	-0.713293	2.778989	-0.999071
C	-2.476468	2.125076	0.112913
C	-3.842768	1.546228	0.212084
C	-3.791124	0.049004	0.010906
C	-3.751997	-0.806528	1.108015
C	-3.709540	-0.496946	-1.267853
C	-3.633724	-2.178938	0.934000
C	-3.587418	-1.868284	-1.444560
C	-3.548366	-2.714201	-0.343961
H	3.103607	-2.354494	1.268940
H	2.011435	-0.472361	2.243582
H	0.710997	-0.975542	-1.379996
H	0.010355	-2.535909	-0.987022
H	-0.689831	-1.064777	-0.319712
H	0.300364	-3.573103	1.333116
H	1.114612	-2.652280	2.596091
H	-0.476124	-2.148869	2.022744
H	2.803015	-2.142961	-1.630708
H	4.579255	-1.708339	-3.070973
H	6.150666	-1.775484	-2.267570
H	5.443397	-0.224111	-2.662623
H	6.316531	-0.966937	0.205771
H	4.841278	-0.572701	1.085630
H	5.480772	0.533556	-0.127697
H	1.700288	3.389728	0.122838
H	0.995971	3.641063	1.719647
H	-1.581492	2.169941	2.092304
H	-0.188372	3.033072	-1.906830
H	-4.505899	2.010381	-0.521565
H	-4.246970	1.775186	1.198715
H	-3.814279	-0.396030	2.109259
H	-3.741199	0.153190	-2.134330
H	-3.609469	-2.829997	1.798721
H	-3.523282	-2.277228	-2.444907
H	-3.454139	-3.783687	-0.481492

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	1.436324
O1	C10	1.338771
O2	C10	1.207101
O3	C18	1.354195
O3	C17	1.349191
C4	C5	1.490883
C4	C8	1.509587
C4	C6	1.525627
C4	C7	1.509075
C5	C9	1.486063
C5	H26	1.087823
C5	C6	1.519078
C6	H27	1.084050
C6	C10	1.471922
C7	H29	1.092074
C7	H30	1.092525
C7	H28	1.087007
C8	H31	1.092254
C8	H32	1.090796
C8	H33	1.092260
C9	C11	1.334635
C9	H34	1.086509
C11	C12	1.497952
C11	C13	1.497138
C12	H35	1.090141
C12	H36	1.093310
C12	H37	1.093532
C13	H38	1.093047
C13	H40	1.093850
C13	H39	1.088464
C14	H42	1.089349
C14	H41	1.090991
C14	C15	1.486618
C15	C16	1.432525
C15	C17	1.352321
C16	C18	1.353048
C16	H43	1.079162
C17	H44	1.078947
C18	C19	1.487170
C19	H46	1.090524
C19	H45	1.092438
C19	C20	1.511562
C20	C21	1.391802
C20	C22	1.392818
C21	H47	1.083918
C21	C23	1.388445
C22	C24	1.388059
C22	H48	1.083726
C23	C25	1.388156
C23	H49	1.082686
C24	C25	1.388675
C24	H50	1.082609
C25	H51	1.082402

Solvation input


CPCM Dielectric	-0.02624058Eh
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	-1079.74798665	Eh
Nuclear Repulsion	2224.36431754	Eh
Electronic Energy	-3304.11230419	Eh
One Electron Energy	-5888.75527045	Eh
Two Electron Energy	2584.64296626	Eh
Potential Energy	-2154.61842315	Eh
Kinetic Energy	1074.87043650	Eh
Virial Ratio	2.00453780
Dispersion correction	-0.027810377	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.69624	-15.05130	-0.35506
y	-14.76232	14.55562	-0.20670
z	-0.10328	1.17543	1.07215
μ [Debye]			2.91841

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74798665	Eh
Final Single Point Energy	-1079.77579703
CPCM Dielectric	-0.02624058	Eh
Nuclear Repulsion	2224.36431754	Eh
Dispersion correction	-0.027810377	Eh

Report data

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