butachlor_CONF1390_gas

Title:	butachlor_CONF1390_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368919
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_CONF1390_gas
Cl	-2.191813	2.662498	2.687850
O	1.886847	0.116057	-0.596173
O	0.109220	2.609144	0.942824
N	-0.319214	0.717125	-0.234046
C	-1.124555	-0.445028	-0.419846
C	-0.917911	-1.578996	0.375363
C	-2.122514	-0.420873	-1.404126
C	0.143275	-1.662563	1.442211
C	-2.369888	0.774681	-2.287055
C	0.828824	0.890514	-1.074887
C	-1.740178	-2.683471	0.172683
C	-2.914322	-1.549560	-1.576856
C	4.124386	-0.679046	-0.821150
C	3.059823	0.255103	-1.357848
C	-2.728711	-2.674654	-0.793643
C	-0.577860	1.641094	0.751293
C	4.528163	-0.406111	0.622578
C	1.206856	-2.711152	1.126363
C	-1.935444	0.536527	-3.732785
C	-1.830703	1.344310	1.570191
C	5.618072	-1.354156	1.101931
H	-0.335446	-1.911812	2.394019
H	0.634142	-0.702367	1.585233
H	-1.866493	1.658904	-1.896406
H	-3.437995	1.006565	-2.273484
H	1.090928	1.952860	-1.098211
H	0.561850	0.579934	-2.094171
H	-1.603292	-3.563101	0.790053
H	-3.695945	-1.538210	-2.327358
H	5.001687	-0.587579	-1.469196
H	3.780572	-1.713127	-0.922176
H	3.419108	1.294667	-1.324429
H	2.864568	0.020775	-2.415528
H	-3.361461	-3.541634	-0.930692
H	4.873273	0.628015	0.712953
H	3.654796	-0.490772	1.272004
H	1.975755	-2.720693	1.899171
H	1.687651	-2.491364	0.175428
H	0.785180	-3.714685	1.068095
H	-0.871873	0.306373	-3.798916
H	-2.124229	1.418530	-4.344728
H	-2.475256	-0.299013	-4.178573
H	-2.693962	1.190895	0.923756
H	-1.698316	0.431032	2.149543
H	6.519527	-1.267068	0.492975
H	5.289077	-2.393485	1.050868
H	5.899225	-1.150011	2.134905

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	1.765554
O2	C10	1.395838
O2	C14	1.405473
O3	C16	1.202449
N4	C16	1.375322
N4	C5	1.426077
N4	C10	1.433551
C5	C6	1.400337
C5	C7	1.401896
C6	C11	1.391786
C6	C8	1.507071
C7	C12	1.389507
C7	C9	1.506687
C8	C18	1.526599
C8	H23	1.087834
C8	H22	1.094183
C9	H25	1.093072
C9	H24	1.089891
C9	C19	1.528265
C10	H26	1.094450
C10	H27	1.098488
C11	C15	1.382411
C11	H28	1.083343
C12	C15	1.383369
C12	H29	1.083659
C13	C17	1.523772
C13	C14	1.514587
C13	H30	1.094526
C13	H31	1.094412
C14	H32	1.100407
C14	H33	1.100782
C15	H34	1.082039
C16	C20	1.525874
C17	H36	1.091646
C17	H35	1.093931
C17	C21	1.521995
C18	H37	1.090197
C18	H38	1.088002
C18	H39	1.090085
C19	H40	1.090196
C19	H41	1.089974
C19	H42	1.090069
C20	H44	1.089611
C20	H43	1.089326
C21	H47	1.089843
C21	H45	1.091345
C21	H46	1.091352

Total SCF energy

	Value	Units
Total Energy	-1328.97638714	Eh
Nuclear Repulsion	1939.94904473	Eh
Electronic Energy	-3268.92543187	Eh
One Electron Energy	-5670.80820758	Eh
Two Electron Energy	2401.88277571	Eh
Potential Energy	-2653.29460060	Eh
Kinetic Energy	1324.31821346	Eh
Virial Ratio	2.00351741
Dispersion correction	-0.025686967	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.19566	-26.32225	-0.12659
y	-20.14915	18.70243	-1.44672
z	-15.94894	14.63631	-1.31263
μ [Debye]			4.97570

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.97638714	Eh
Final Single Point Energy	-1329.00207411
Nuclear Repulsion	1939.94904473	Eh
Dispersion correction	-0.025686967	Eh

Report data

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