butachlor_CONF1178_gas

Title:	butachlor_CONF1178_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368943
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_CONF1178_gas
Cl	-1.765760	1.341687	2.721322
O	1.898199	0.116080	-0.234392
O	0.141945	2.724847	0.406950
N	-0.343324	0.678367	-0.431888
C	-1.245584	-0.421010	-0.551170
C	-1.248902	-1.443211	0.403081
C	-2.113248	-0.447641	-1.652094
C	-0.263514	-1.529544	1.537384
C	-2.119833	0.628913	-2.707147
C	0.925671	0.611895	-1.102758
C	-2.189333	-2.462115	0.264392
C	-3.021431	-1.492661	-1.759170
C	4.186745	-0.323795	0.264840
C	3.201595	0.219818	-0.749013
C	-3.071887	-2.488273	-0.798119
C	-0.622000	1.795100	0.312523
C	5.624844	-0.232088	-0.230971
C	0.761865	-2.637252	1.305596
C	-3.169374	1.708753	-2.454347
C	-1.970246	1.834974	1.018841
C	6.625856	-0.791761	0.769036
H	-0.809823	-1.723407	2.463176
H	0.257790	-0.587577	1.683568
H	-2.321384	0.161562	-3.673675
H	-1.139974	1.097949	-2.800849
H	1.195005	1.613541	-1.457600
H	0.810200	-0.043721	-1.975939
H	-2.220558	-3.250700	1.006842
H	-3.698231	-1.522979	-2.604992
H	3.938033	-1.365398	0.488622
H	4.080050	0.230967	1.201000
H	3.440300	1.269390	-0.977874
H	3.296010	-0.338528	-1.693863
H	-3.792899	-3.290516	-0.885295
H	5.721005	-0.768789	-1.179700
H	5.871257	0.811404	-0.448437
H	1.471557	-2.678289	2.132258
H	1.325488	-2.457033	0.392018
H	0.289373	-3.616697	1.223137
H	-4.164518	1.275862	-2.351220
H	-3.197687	2.421901	-3.278123
H	-2.959479	2.273602	-1.546214
H	-2.319228	2.865095	1.018004
H	-2.727807	1.190945	0.581946
H	6.429981	-1.844504	0.977481
H	6.578702	-0.256074	1.718166
H	7.647519	-0.714258	0.397540

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	1.784261
O2	C14	1.405147
O2	C10	1.394884
O3	C16	1.207045
N4	C16	1.370730
N4	C5	1.427211
N4	C10	1.436953
C5	C6	1.398392
C5	C7	1.401993
C6	C8	1.505020
C6	C11	1.393489
C7	C9	1.507365
C7	C12	1.388643
C8	C18	1.527136
C8	H23	1.086476
C8	H22	1.092304
C9	C19	1.526925
C9	H25	1.090366
C9	H24	1.092344
C10	H26	1.096243
C10	H27	1.098003
C11	C15	1.381490
C11	H28	1.083547
C12	C15	1.384705
C12	H29	1.083694
C13	H31	1.093408
C13	C17	1.523932
C13	C14	1.514574
C13	H30	1.094017
C14	H32	1.100436
C14	H33	1.101547
C15	H34	1.082151
C16	C20	1.522578
C17	H36	1.094023
C17	C21	1.521602
C17	H35	1.094249
C18	H37	1.090283
C18	H39	1.090578
C18	H38	1.088473
C19	H42	1.089870
C19	H41	1.089949
C19	H40	1.090111
C20	H43	1.087630
C20	H44	1.086071
C21	H45	1.090910
C21	H47	1.089868
C21	H46	1.090886

Total SCF energy

	Value	Units
Total Energy	-1328.97573572	Eh
Nuclear Repulsion	1941.97495645	Eh
Electronic Energy	-3270.95069218	Eh
One Electron Energy	-5675.09982147	Eh
Two Electron Energy	2404.14912930	Eh
Potential Energy	-2653.28923361	Eh
Kinetic Energy	1324.31349789	Eh
Virial Ratio	2.00352049
Dispersion correction	-0.025779607	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.57569	-24.88445	-0.30876
y	-10.68726	9.80492	-0.88234
z	-13.38292	12.12440	-1.25852
μ [Debye]			3.98483

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97573572	Eh
Final Single Point Energy	-1329.00151533
Nuclear Repulsion	1941.97495645	Eh
Dispersion correction	-0.025779607	Eh

Report data

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