butachlor_CONF1272_gas

Title:	butachlor_CONF1272_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368934
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_CONF1272_gas
Cl	-3.140652	1.859613	0.554287
O	2.314243	0.485821	0.543061
O	-0.265711	2.372935	2.322927
N	0.055507	0.966400	0.565857
C	-0.337850	-0.204280	-0.147749
C	-0.183006	-1.459170	0.455172
C	-0.801802	-0.075718	-1.464060
C	0.333167	-1.651834	1.860251
C	-0.925974	1.268853	-2.136981
C	1.370729	1.475344	0.269087
C	-0.515160	-2.589167	-0.284563
C	-1.115382	-1.234557	-2.165569
C	4.249294	-0.727458	-0.154412
C	3.510744	0.596527	-0.185527
C	-0.975219	-2.481625	-1.583425
C	-0.676149	1.504880	1.589683
C	3.445098	-1.918974	-0.673757
C	-0.681970	-2.293588	2.804100
C	-2.157974	1.423769	-3.021218
C	-2.104361	1.000467	1.730364
C	2.846164	-1.722787	-2.059435
H	0.686716	-0.715555	2.285213
H	1.217946	-2.292123	1.809422
H	-0.028143	1.443752	-2.740296
H	-0.941383	2.056258	-1.384679
H	1.531867	2.379438	0.860841
H	1.412353	1.748566	-0.795309
H	-0.393853	-3.569041	0.161895
H	-1.472502	-1.164714	-3.184381
H	4.587156	-0.933380	0.864769
H	5.155319	-0.603524	-0.755800
H	4.151179	1.389742	0.225272
H	3.297686	0.876827	-1.227937
H	-1.220150	-3.372071	-2.147633
H	4.103216	-2.791626	-0.682498
H	2.643924	-2.153767	0.028137
H	-1.572766	-1.677345	2.929065
H	-0.244999	-2.435981	3.792505
H	-1.012154	-3.269389	2.447504
H	-2.136564	0.768738	-3.891808
H	-2.225831	2.445682	-3.393548
H	-3.067289	1.210145	-2.460850
H	-2.224044	-0.063120	1.547254
H	-2.458885	1.247905	2.727278
H	2.394206	-2.646238	-2.420605
H	3.601689	-1.419034	-2.787344
H	2.056748	-0.970223	-2.056190

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	1.787509
O2	C10	1.394430
O2	C14	1.405244
O3	C16	1.208150
N4	C10	1.441147
N4	C16	1.368759
N4	C5	1.426343
C5	C7	1.401590
C5	C6	1.400800
C6	C8	1.509239
C6	C11	1.390837
C7	C12	1.390451
C7	C9	1.508679
C8	H23	1.093338
C8	H22	1.087294
C8	C18	1.527482
C9	H25	1.089129
C9	C19	1.524368
C9	H24	1.095755
C10	H26	1.092485
C10	H27	1.099692
C11	H28	1.083602
C11	C15	1.382122
C12	C15	1.383371
C12	H29	1.081846
C13	C14	1.516364
C13	H31	1.094490
C13	C17	1.528450
C13	H30	1.093291
C14	H32	1.099137
C14	H33	1.100264
C15	H34	1.082227
C16	C20	1.521188
C17	H36	1.090717
C17	C21	1.522273
C17	H35	1.093031
C18	H38	1.090029
C18	H37	1.090362
C18	H39	1.090124
C19	H40	1.089702
C19	H41	1.089743
C19	H42	1.089266
C20	H43	1.085850
C20	H44	1.086623
C21	H46	1.092216
C21	H47	1.090661
C21	H45	1.089712

Total SCF energy

	Value	Units
Total Energy	-1328.97217050	Eh
Nuclear Repulsion	2027.40569392	Eh
Electronic Energy	-3356.37786441	Eh
One Electron Energy	-5845.79770302	Eh
Two Electron Energy	2489.41983860	Eh
Potential Energy	-2653.28129724	Eh
Kinetic Energy	1324.30912674	Eh
Virial Ratio	2.00352111
Dispersion correction	-0.029916402	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.71698	-20.23234	0.48464
y	-16.16537	15.09202	-1.07336
z	-10.39039	9.54272	-0.84768
μ [Debye]			3.68826

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.9721705	Eh
Final Single Point Energy	-1329.0020869
Nuclear Repulsion	2027.40569392	Eh
Dispersion correction	-0.029916402	Eh

Report data

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