butachlor_CONF338_gas

Title:	butachlor_CONF338_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368871
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_CONF338_gas
Cl	-2.037287	2.536206	0.779144
O	2.005197	-1.124178	-0.973504
O	1.275704	1.797063	0.784592
N	0.115449	0.157159	-0.269619
C	-1.036569	-0.680314	-0.348088
C	-1.139459	-1.803408	0.480855
C	-2.017295	-0.383154	-1.307111
C	-0.099658	-2.167575	1.511032
C	-1.878630	0.792740	-2.243304
C	1.158947	-0.062193	-1.261776
C	-2.255035	-2.623550	0.341746
C	-3.114536	-1.229853	-1.406268
C	4.128760	0.045585	-0.517450
C	3.031854	-0.886675	-0.029686
C	-3.234476	-2.341646	-0.590694
C	0.268290	1.134660	0.671277
C	5.238489	0.189449	0.517726
C	-0.655003	-2.273128	2.929422
C	-3.186240	1.493212	-2.590624
C	-0.919721	1.399552	1.583660
C	6.374685	1.080642	0.038173
H	0.719533	-1.452785	1.503180
H	0.347815	-3.123402	1.226364
H	-1.401012	0.450267	-3.168044
H	-1.199053	1.528215	-1.815530
H	1.689883	0.881602	-1.400860
H	0.667348	-0.321658	-2.199164
H	-2.349855	-3.503044	0.966790
H	-3.888169	-1.023440	-2.133572
H	3.720175	1.037729	-0.726000
H	4.539782	-0.337338	-1.456270
H	3.457283	-1.871053	0.179819
H	2.627338	-0.509360	0.917104
H	-4.093094	-2.992911	-0.688603
H	4.818134	0.599269	1.440607
H	5.633651	-0.798449	0.774658
H	0.137041	-2.529505	3.632840
H	-1.425762	-3.038430	3.014689
H	-1.096211	-1.332006	3.259661
H	-2.985059	2.389153	-3.177246
H	-3.717925	1.795844	-1.689325
H	-3.854020	0.868361	-3.183129
H	-1.489585	0.511674	1.841659
H	-0.555987	1.880278	2.487551
H	7.152205	1.180052	0.795634
H	6.015967	2.083024	-0.199737
H	6.841337	0.676626	-0.861625

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	1.785548
O2	C14	1.414646
O2	C10	1.388183
O3	C16	1.210992
N4	C16	1.365340
N4	C10	1.456495
N4	C5	1.426416
C5	C7	1.403514
C5	C6	1.399669
C6	C8	1.508333
C6	C11	1.391580
C7	C9	1.509441
C7	C12	1.389485
C8	H22	1.087226
C8	H23	1.093103
C8	C18	1.526886
C9	H25	1.088916
C9	H24	1.095696
C9	C19	1.523528
C10	H27	1.089811
C10	H26	1.091781
C11	H28	1.083135
C11	C15	1.381383
C12	C15	1.384063
C12	H29	1.081705
C13	H30	1.093062
C13	C17	1.524396
C13	H31	1.094053
C13	C14	1.519942
C14	H32	1.092649
C14	H33	1.096545
C15	H34	1.082108
C16	C20	1.521177
C17	C21	1.521558
C17	H35	1.093782
C17	H36	1.094582
C18	H39	1.090611
C18	H38	1.089508
C18	H37	1.089890
C19	H40	1.089637
C19	H42	1.089693
C19	H41	1.089319
C20	H43	1.086110
C20	H44	1.086471
C21	H45	1.090031
C21	H46	1.090894
C21	H47	1.091160

Total SCF energy

	Value	Units
Total Energy	-1328.97528889	Eh
Nuclear Repulsion	1962.35664961	Eh
Electronic Energy	-3291.33193850	Eh
One Electron Energy	-5715.73467540	Eh
Two Electron Energy	2424.40273690	Eh
Potential Energy	-2653.28026417	Eh
Kinetic Energy	1324.30497528	Eh
Virial Ratio	2.00352661
Dispersion correction	-0.026613465	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.07459	-21.44706	-0.37247
y	-9.61848	8.73738	-0.88110
z	-1.18542	1.24038	0.05496
μ [Debye]			2.43548

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97528889	Eh
Final Single Point Energy	-1329.00190235
Nuclear Repulsion	1962.35664961	Eh
Dispersion correction	-0.026613465	Eh

Report data

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