butachlor_CONF383_gas

Title:	butachlor_CONF383_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368857
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_CONF383_gas
Cl	-3.246281	1.273592	1.776530
O	2.238583	0.458338	0.332293
O	-0.306028	2.948321	1.542466
N	-0.063372	0.816470	0.795376
C	-0.569699	-0.274200	0.032668
C	-1.106511	-1.383859	0.695749
C	-0.473798	-0.236637	-1.366016
C	-1.175445	-1.490069	2.196387
C	0.119653	0.923437	-2.125666
C	1.289134	0.696806	1.318873
C	-1.572527	-2.448667	-0.068048
C	-0.948189	-1.326651	-2.087648
C	3.885337	-0.922067	-0.706077
C	2.642833	-0.885563	0.159573
C	-1.497430	-2.423878	-1.448358
C	-0.762409	1.976180	0.986768
C	3.678395	-0.398121	-2.121780
C	-0.219550	-2.545198	2.750985
C	-0.892858	1.667493	-2.994075
C	-2.207196	1.984824	0.508290
C	4.935733	-0.509265	-2.971694
H	-2.198408	-1.745727	2.481642
H	-0.975714	-0.527024	2.663469
H	0.912565	0.534861	-2.769005
H	0.612075	1.621761	-1.452814
H	1.307524	-0.100022	2.073424
H	1.525549	1.639644	1.807453
H	-2.004697	-3.307918	0.431046
H	-0.878663	-1.316139	-3.168990
H	4.224046	-1.962130	-0.749915
H	4.684891	-0.359563	-0.214848
H	1.848415	-1.487694	-0.299450
H	2.865119	-1.339642	1.135644
H	-1.864501	-3.261537	-2.026854
H	2.864384	-0.956691	-2.595496
H	3.353746	0.643347	-2.081658
H	0.816811	-2.323542	2.493157
H	-0.443418	-3.537611	2.359132
H	-0.288331	-2.595848	3.837698
H	-1.683962	2.124771	-2.399862
H	-1.371280	1.007453	-3.717750
H	-0.402867	2.466286	-3.550657
H	-2.513625	3.018259	0.369931
H	-2.383873	1.420472	-0.402219
H	4.773349	-0.123835	-3.978367
H	5.263159	-1.546170	-3.065513
H	5.760156	0.055677	-2.533767

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	1.787171
O2	C10	1.389842
O2	C14	1.413973
O3	C16	1.209191
N4	C10	1.455212
N4	C5	1.423956
N4	C16	1.367557
C5	C7	1.402471
C5	C6	1.399709
C6	C8	1.505970
C6	C11	1.390817
C7	C12	1.390658
C7	C9	1.508318
C8	H22	1.092330
C8	H23	1.088813
C8	C18	1.527944
C9	H25	1.087596
C9	H24	1.092514
C9	C19	1.527394
C10	H26	1.097552
C10	H27	1.087909
C11	H28	1.083595
C11	C15	1.382574
C12	C15	1.383569
C12	H29	1.083626
C13	H31	1.094076
C13	C14	1.514760
C13	H30	1.094704
C13	C17	1.523666
C14	H32	1.097435
C14	H33	1.099233
C15	H34	1.082160
C16	C20	1.521981
C17	H35	1.094998
C17	C21	1.521711
C17	H36	1.091633
C18	H39	1.090065
C18	H37	1.090711
C18	H38	1.090206
C19	H42	1.089929
C19	H40	1.089971
C19	H41	1.090067
C20	H44	1.085695
C20	H43	1.086752
C21	H46	1.091413
C21	H47	1.091152
C21	H45	1.090099

Total SCF energy

	Value	Units
Total Energy	-1328.97339785	Eh
Nuclear Repulsion	1997.28294568	Eh
Electronic Energy	-3326.25634353	Eh
One Electron Energy	-5785.37700913	Eh
Two Electron Energy	2459.12066559	Eh
Potential Energy	-2653.28592939	Eh
Kinetic Energy	1324.31253154	Eh
Virial Ratio	2.00351946
Dispersion correction	-0.028556600	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.67961	-26.48894	0.19067
y	-13.45187	12.00826	-1.44361
z	-16.88206	16.03198	-0.85008
μ [Debye]			4.28577

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97339785	Eh
Final Single Point Energy	-1329.00195445
Nuclear Repulsion	1997.28294568	Eh
Dispersion correction	-0.028556600	Eh

Report data

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