butachlor_CONF143_octanol

Title:	butachlor_CONF143_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368760
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H26ClNO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
butachlor_CONF143_octanol
Cl	-1.743208	2.805737	0.894723
O	2.081871	-0.236803	-0.579801
O	0.785032	1.313134	2.235263
N	0.078008	-0.224139	0.728951
C	-0.997380	-0.882575	0.054015
C	-1.556909	-2.020232	0.654736
C	-1.456510	-0.410685	-1.180443
C	-1.092850	-2.555153	1.984272
C	-0.848639	0.755432	-1.913052
C	1.421998	-0.755029	0.528663
C	-2.609593	-2.660845	0.011822
C	-2.523399	-1.076764	-1.782471
C	3.412375	1.420151	-1.671256
C	2.613651	1.069803	-0.432336
C	-3.099480	-2.187696	-1.194786
C	-0.121152	0.784995	1.616197
C	4.571781	0.479729	-1.987474
C	-1.995056	-2.128004	3.139308
C	-0.106552	0.314747	-3.172826
C	-1.542741	1.280839	1.816647
C	5.621850	0.400197	-0.888303
H	-0.067396	-2.254878	2.199881
H	-1.083616	-3.646167	1.931525
H	-0.177256	1.320489	-1.270282
H	-1.646432	1.446067	-2.195941
H	1.326855	-1.826140	0.352669
H	1.997716	-0.605700	1.446022
H	-3.052169	-3.539248	0.467123
H	-2.904546	-0.713187	-2.729725
H	3.794483	2.435583	-1.527893
H	2.737268	1.470811	-2.530768
H	3.241938	1.121058	0.465718
H	1.814140	1.808437	-0.305827
H	-3.927198	-2.690076	-1.679182
H	4.192175	-0.521754	-2.205245
H	5.046364	0.823440	-2.910277
H	-3.028219	-2.435474	2.971297
H	-1.990151	-1.046884	3.281950
H	-1.661418	-2.582314	4.073126
H	0.707087	-0.370689	-2.938477
H	0.319098	1.176379	-3.689289
H	-0.772713	-0.189756	-3.874204
H	-2.322345	0.597845	1.495963
H	-1.682677	1.517253	2.869225
H	6.475017	-0.201779	-1.204926
H	5.230728	-0.052720	0.024365
H	6.000661	1.391310	-0.627522

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C20	1.793166
O2	C10	1.390210
O2	C14	1.418364
O3	C16	1.217926
N4	C16	1.358389
N4	C10	1.458859
N4	C5	1.430222
C5	C7	1.399059
C5	C6	1.402926
C6	C8	1.506372
C6	C11	1.389916
C7	C9	1.505341
C7	C12	1.394400
C8	H23	1.092327
C8	C18	1.526611
C8	H22	1.090050
C9	H24	1.087749
C9	H25	1.092464
C9	C19	1.527065
C10	H26	1.089635
C10	H27	1.093297
C11	H28	1.083865
C11	C15	1.385555
C12	C15	1.382539
C12	H29	1.083859
C13	H30	1.094377
C13	C17	1.525978
C13	H31	1.094119
C13	C14	1.515133
C14	H32	1.097211
C14	H33	1.095811
C15	H34	1.082655
C16	C20	1.518867
C17	C21	1.522218
C17	H36	1.093129
C17	H35	1.092929
C18	H38	1.090500
C18	H39	1.090747
C18	H37	1.090959
C19	H40	1.089381
C19	H41	1.091019
C19	H42	1.090974
C20	H44	1.087839
C20	H43	1.084943
C21	H47	1.092616
C21	H46	1.091363
C21	H45	1.091109

Solvation input


CPCM Dielectric	-0.02419678Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1329.00098345	Eh
Nuclear Repulsion	1978.61677049	Eh
Electronic Energy	-3307.61775394	Eh
One Electron Energy	-5748.58833395	Eh
Two Electron Energy	2440.97058001	Eh
Potential Energy	-2653.24789892	Eh
Kinetic Energy	1324.24691546	Eh
Virial Ratio	2.00359002
Dispersion correction	-0.027954629	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.78966	-20.72233	-0.93266
y	-11.42740	9.90066	-1.52674
z	-9.31356	9.08649	-0.22708
μ [Debye]			4.58397

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1329.00098345	Eh
Final Single Point Energy	-1329.02893808
CPCM Dielectric	-0.02419678	Eh
Nuclear Repulsion	1978.61677049	Eh
Dispersion correction	-0.027954629	Eh

Report data

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