Allethrin_RR_CONF95_octanol

Title:	Allethrin_RR_CONF95_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453557
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Allethrin_RR_CONF95_octanol
O	0.044588	0.660101	-0.809541
O	0.531258	2.837022	-1.003369
O	-4.066831	-1.337624	-1.633420
C	3.046196	0.294840	-1.492749
C	2.748233	-0.002403	-0.052329
C	2.300690	1.317110	-0.651208
C	4.450640	0.676406	-1.895029
C	2.331205	-0.500806	-2.557369
C	3.783489	0.004244	1.000292
C	0.885771	1.692438	-0.842293
C	3.962075	-0.969669	1.897180
C	-1.358936	0.870526	-0.982664
C	5.022823	-0.869991	2.949338
C	3.117514	-2.216110	1.924932
C	-1.959401	-0.187286	-1.890630
C	-2.072520	0.701465	0.331800
C	-3.126664	-0.139042	0.232826
C	-3.190591	-0.654868	-1.149764
C	-1.599645	1.454290	1.518425
C	-4.055411	-0.466512	1.303456
C	-5.060984	-1.346946	1.265024
C	-5.957163	-1.616547	2.423961
H	1.955471	-0.728712	0.091403
H	2.898002	2.181186	-0.379963
H	5.069317	-0.215937	-2.012089
H	4.445650	1.201505	-2.852306
H	4.940766	1.325234	-1.169968
H	2.157399	0.103220	-3.450589
H	2.949978	-1.350144	-2.854654
H	1.374625	-0.900989	-2.229639
H	4.431896	0.874192	1.044851
H	-1.537706	1.875599	-1.371915
H	5.731650	-1.699307	2.874370
H	5.586058	0.060894	2.881139
H	4.588201	-0.928284	3.951292
H	3.494963	-2.933355	2.653802
H	2.081772	-1.999942	2.197617
H	3.094647	-2.721012	0.957794
H	-1.282106	-1.037918	-2.006113
H	-2.205522	0.175850	-2.888412
H	-0.646026	1.052900	1.871411
H	-2.298651	1.417617	2.350878
H	-1.425132	2.501881	1.266175
H	-3.895744	0.066188	2.236451
H	-5.265247	-1.911480	0.363977
H	-6.997678	-1.394824	2.172942
H	-5.930119	-2.673112	2.702146
H	-5.687055	-1.027063	3.300726

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	C12	1.429731
O1	C10	1.332059
O2	C10	1.209007
O3	C18	1.211559
C4	C6	1.519542
C4	C7	1.509929
C4	C5	1.500648
C4	C8	1.509199
C5	C6	1.516597
C5	C9	1.476418
C5	H23	1.084737
C6	H24	1.084888
C6	C10	1.476272
C7	H25	1.092127
C7	H26	1.091848
C7	H27	1.089456
C8	H30	1.087474
C8	H29	1.092078
C8	H28	1.092199
C9	H31	1.085922
C9	C11	1.335967
C11	C14	1.505878
C11	C13	1.497384
C12	H32	1.092541
C12	C16	1.505191
C12	C15	1.517869
C13	H35	1.093712
C13	H33	1.093536
C13	H34	1.090152
C14	H37	1.092633
C14	H36	1.090027
C14	H38	1.091240
C15	H39	1.093453
C15	C18	1.511074
C15	H40	1.089960
C16	C19	1.482712
C16	C17	1.351839
C17	C18	1.477064
C17	C20	1.454667
C19	H43	1.091573
C19	H41	1.093207
C19	H42	1.087627
C20	H44	1.086160
C20	C21	1.337093
C21	C22	1.489616
C21	H45	1.082732
C22	H47	1.092908
C22	H46	1.093089
C22	H48	1.090489

Solvation input


CPCM Dielectric	-0.02791321Eh
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	-965.43329341	Eh
Nuclear Repulsion	1794.81125041	Eh
Electronic Energy	-2760.24454382	Eh
One Electron Energy	-4875.59246221	Eh
Two Electron Energy	2115.34791840	Eh
Potential Energy	-1926.42272705	Eh
Kinetic Energy	960.98943364	Eh
Virial Ratio	2.00462425
Dispersion correction	-0.021967423	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.39397	-14.93004	1.46393
y	-8.30004	7.91685	-0.38320
z	11.19423	-10.02436	1.16987
μ [Debye]			4.86178

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.43329341	Eh
Final Single Point Energy	-965.45526083
CPCM Dielectric	-0.02791321	Eh
Nuclear Repulsion	1794.81125041	Eh
Dispersion correction	-0.021967423	Eh

Report data

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