butachlor_CONF69_gas

Title:	butachlor_CONF69_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368817
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_CONF69_gas
Cl	-1.023063	1.499965	2.571006
O	1.905494	-0.303388	-1.157988
O	0.397575	2.690453	-0.165778
N	-0.269606	0.591745	-0.710727
C	-1.244301	-0.445914	-0.609977
C	-1.127721	-1.439037	0.367311
C	-2.305425	-0.450659	-1.527934
C	0.034140	-1.549694	1.317152
C	-2.461848	0.596597	-2.601844
C	0.823304	0.405250	-1.655497
C	-2.128857	-2.404845	0.443528
C	-3.269961	-1.444701	-1.426558
C	3.957898	-0.464650	0.035810
C	2.770591	0.414038	-0.300712
C	-3.191820	-2.411156	-0.438424
C	-0.385485	1.777434	-0.037764
C	4.939786	0.232240	0.969479
C	0.927540	-2.742221	0.983920
C	-3.470022	1.683945	-2.235711
C	-1.561133	1.918399	0.920092
C	6.125502	-0.649191	1.335024
H	-0.353802	-1.655477	2.332801
H	0.627564	-0.638973	1.320399
H	-2.795862	0.103005	-3.517389
H	-1.507434	1.063145	-2.845262
H	1.120905	1.391402	-2.024958
H	0.435388	-0.183560	-2.487140
H	-2.063484	-3.167847	1.210044
H	-4.094050	-1.457651	-2.130221
H	4.467713	-0.758329	-0.886389
H	3.601541	-1.388065	0.501906
H	2.258576	0.710908	0.623104
H	3.105020	1.341496	-0.785222
H	-3.956743	-3.172677	-0.361955
H	5.300203	1.153476	0.502339
H	4.421010	0.541317	1.881767
H	1.751643	-2.813595	1.694914
H	1.350819	-2.641834	-0.013705
H	0.376718	-3.682788	1.023772
H	-4.444611	1.257039	-1.997815
H	-3.602520	2.381091	-3.063135
H	-3.146946	2.265454	-1.371953
H	-1.864378	2.962736	0.930558
H	-2.414740	1.288381	0.687700
H	5.800405	-1.561274	1.837973
H	6.815198	-0.133404	2.003080
H	6.686625	-0.947194	0.447944

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	1.786092
O2	C14	1.413512
O2	C10	1.385936
O3	C16	1.209617
N4	C16	1.368271
N4	C5	1.427206
N4	C10	1.456648
C5	C7	1.403086
C5	C6	1.398205
C6	C8	1.504780
C6	C11	1.393150
C7	C12	1.388786
C7	C9	1.508143
C8	C18	1.526869
C8	H23	1.087003
C8	H22	1.092352
C9	C19	1.527349
C9	H25	1.089874
C9	H24	1.092438
C10	H26	1.094332
C10	H27	1.090324
C11	C15	1.381220
C11	H28	1.083509
C12	C15	1.384395
C12	H29	1.083712
C13	H30	1.093897
C13	H31	1.094043
C13	C17	1.523646
C13	C14	1.514938
C14	H33	1.098531
C14	H32	1.097145
C15	H34	1.082067
C16	C20	1.522993
C17	H35	1.093982
C17	H36	1.094041
C17	C21	1.521994
C18	H37	1.090758
C18	H39	1.090715
C18	H38	1.088347
C19	H42	1.090233
C19	H41	1.090045
C19	H40	1.090260
C20	H43	1.087523
C20	H44	1.086082
C21	H45	1.091119
C21	H47	1.091135
C21	H46	1.089961

Total SCF energy

	Value	Units
Total Energy	-1328.97765875	Eh
Nuclear Repulsion	1971.36487314	Eh
Electronic Energy	-3300.34253189	Eh
One Electron Energy	-5733.74605343	Eh
Two Electron Energy	2433.40352154	Eh
Potential Energy	-2653.28180679	Eh
Kinetic Energy	1324.30414804	Eh
Virial Ratio	2.00352903
Dispersion correction	-0.027500684	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.47252	-19.26090	-0.78838
y	-9.83776	9.18430	-0.65346
z	-7.82432	7.23454	-0.58978
μ [Debye]			3.00363

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97765875	Eh
Final Single Point Energy	-1329.00515944
Nuclear Repulsion	1971.36487314	Eh
Dispersion correction	-0.027500684	Eh

Report data

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