butachlor_CONF1391_gas

Title:	butachlor_CONF1391_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368918
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_CONF1391_gas
Cl	-2.656761	2.307921	1.090266
O	2.151735	-0.093893	-0.584575
O	0.710378	2.291420	1.405708
N	0.042803	0.685276	-0.052916
C	-0.786683	-0.439379	-0.340678
C	-0.588068	-1.642557	0.348460
C	-1.741992	-0.325530	-1.360701
C	0.426532	-1.817179	1.452090
C	-1.936476	0.959398	-2.126766
C	1.190819	0.867906	-0.896585
C	-1.372410	-2.736306	-0.004336
C	-2.497339	-1.447826	-1.680567
C	4.208798	-1.191912	-1.067538
C	3.286512	-0.038324	-1.410123
C	-2.315235	-2.644392	-1.010256
C	-0.100502	1.464284	1.064164
C	4.658572	-1.243059	0.390541
C	-0.200452	-2.187915	2.794939
C	-3.391170	1.304386	-2.423037
C	-1.394047	1.292634	1.844754
C	5.400681	0.002920	0.854618
H	1.041760	-0.928544	1.569440
H	1.121312	-2.606423	1.153100
H	-1.383249	0.895328	-3.070136
H	-1.492840	1.786907	-1.575284
H	1.573211	1.883769	-0.757810
H	0.871894	0.760908	-1.942781
H	-1.228855	-3.679055	0.509764
H	-3.238657	-1.389964	-2.466584
H	5.085408	-1.114888	-1.718334
H	3.713304	-2.130535	-1.329573
H	3.806706	0.923142	-1.288716
H	2.998939	-0.105667	-2.470414
H	-2.908728	-3.509019	-1.277172
H	3.794097	-1.414169	1.035231
H	5.304407	-2.115887	0.515155
H	0.570837	-2.314223	3.554649
H	-0.764368	-3.119058	2.742502
H	-0.884448	-1.415946	3.149807
H	-3.454611	2.283658	-2.896859
H	-3.976746	1.338274	-1.505277
H	-3.863655	0.591672	-3.098524
H	-1.771396	0.274553	1.871657
H	-1.237370	1.656902	2.856519
H	4.752711	0.879646	0.869117
H	6.250866	0.226593	0.207204
H	5.785777	-0.125734	1.866208

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	1.787318
O2	C14	1.404399
O2	C10	1.394908
O3	C16	1.207614
N4	C16	1.369400
N4	C10	1.436340
N4	C5	1.426781
C5	C7	1.402150
C5	C6	1.400713
C6	C11	1.391382
C6	C8	1.509273
C7	C9	1.508549
C7	C12	1.390112
C8	H22	1.087175
C8	H23	1.093170
C8	C18	1.527677
C9	H25	1.088906
C9	C19	1.524115
C9	H24	1.095496
C10	H26	1.094285
C10	H27	1.098948
C11	H28	1.083366
C11	C15	1.381753
C12	C15	1.383564
C12	H29	1.082000
C13	C17	1.526731
C13	H31	1.093247
C13	H30	1.094492
C13	C14	1.516160
C14	H33	1.100659
C14	H32	1.099890
C15	H34	1.082154
C16	C20	1.520540
C17	H35	1.091889
C17	H36	1.092914
C17	C21	1.522681
C18	H38	1.089852
C18	H39	1.090742
C18	H37	1.089954
C19	H40	1.089727
C19	H42	1.089718
C19	H41	1.089188
C20	H43	1.086096
C20	H44	1.086696
C21	H45	1.090286
C21	H46	1.091783
C21	H47	1.090030

Total SCF energy

	Value	Units
Total Energy	-1328.97462276	Eh
Nuclear Repulsion	1972.04331857	Eh
Electronic Energy	-3301.01794133	Eh
One Electron Energy	-5735.16639098	Eh
Two Electron Energy	2434.14844965	Eh
Potential Energy	-2653.28255865	Eh
Kinetic Energy	1324.30793589	Eh
Virial Ratio	2.00352387
Dispersion correction	-0.026376693	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.28892	-22.25929	0.02964
y	-14.46450	13.28898	-1.17552
z	-5.07536	4.36919	-0.70617
μ [Debye]			3.48644

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97462276	Eh
Final Single Point Energy	-1329.00099945
Nuclear Repulsion	1972.04331857	Eh
Dispersion correction	-0.026376693	Eh

Report data

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