butachlor_CONF12_water

Title:	butachlor_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368685
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_CONF12_water
Cl	-2.015162	2.670066	0.518381
O	2.073618	-0.284544	-0.253435
O	0.657107	1.536574	2.321655
N	-0.038822	-0.055899	0.867519
C	-1.115157	-0.690722	0.170972
C	-1.845848	-1.686989	0.835403
C	-1.410544	-0.327191	-1.147508
C	-1.534522	-2.139248	2.237734
C	-0.629394	0.691377	-1.933453
C	1.272510	-0.690186	0.813148
C	-2.903756	-2.292058	0.166038
C	-2.478725	-0.961278	-1.779764
C	3.640949	1.216357	-1.264492
C	2.660469	1.002578	-0.131505
C	-3.224313	-1.929498	-1.131850
C	-0.243005	0.999061	1.695760
C	4.835893	0.271230	-1.251556
C	-0.848082	-3.502997	2.265214
C	0.177315	0.054279	-3.061582
C	-1.662062	1.516938	1.842364
C	5.852112	0.613459	-2.330523
H	-2.469868	-2.203857	2.797837
H	-0.914498	-1.414339	2.764873
H	0.029332	1.267163	-1.287520
H	-1.330244	1.409574	-2.363982
H	1.109189	-1.758230	0.680914
H	1.775902	-0.536638	1.771339
H	-3.486621	-3.050425	0.675397
H	-2.728838	-0.681560	-2.796343
H	3.995353	2.248350	-1.185782
H	3.116609	1.148848	-2.223475
H	3.176702	1.089059	0.833032
H	1.892836	1.783355	-0.164441
H	-4.057540	-2.400813	-1.636892
H	5.317305	0.315890	-0.269878
H	4.501944	-0.760621	-1.382575
H	-0.654341	-3.813834	3.292164
H	0.106352	-3.482696	1.738415
H	-1.469245	-4.268356	1.798544
H	-0.471992	-0.438992	-3.785711
H	0.878334	-0.689705	-2.685699
H	0.749936	0.812434	-3.597156
H	-2.421924	0.741244	1.820047
H	-1.735443	2.061960	2.779527
H	6.241145	1.625062	-2.201458
H	5.408936	0.557720	-3.326564
H	6.701231	-0.070445	-2.310466

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	1.790898
O2	C10	1.394245
O2	C14	1.419839
O3	C16	1.221010
N4	C10	1.457693
N4	C5	1.430620
N4	C16	1.356692
C5	C7	1.399213
C5	C6	1.402828
C6	C11	1.390441
C6	C8	1.505986
C7	C12	1.393852
C7	C9	1.505120
C8	H23	1.089862
C8	H22	1.092136
C8	C18	1.527012
C9	H25	1.091949
C9	H24	1.087510
C9	C19	1.526220
C10	H27	1.093211
C10	H26	1.088521
C11	C15	1.385179
C11	H28	1.083651
C12	H29	1.083620
C12	C15	1.383164
C13	C14	1.513507
C13	H30	1.093987
C13	H31	1.095052
C13	C17	1.523589
C14	H32	1.097409
C14	H33	1.095426
C15	H34	1.082346
C16	C20	1.517700
C17	H35	1.094278
C17	H36	1.092431
C17	C21	1.521181
C18	H39	1.090596
C18	H37	1.090313
C18	H38	1.090355
C19	H41	1.089141
C19	H42	1.090657
C19	H40	1.090541
C20	H44	1.086604
C20	H43	1.086089
C21	H46	1.091609
C21	H45	1.091488
C21	H47	1.090472

Solvation input


CPCM Dielectric	-0.02911920Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1328.98869595	Eh
Nuclear Repulsion	1971.31628850	Eh
Electronic Energy	-3300.30498446	Eh
One Electron Energy	-5734.19091380	Eh
Two Electron Energy	2433.88592935	Eh
Potential Energy	-2653.25447308	Eh
Kinetic Energy	1324.26577713	Eh
Virial Ratio	2.00356644
Dispersion correction	-0.027347566	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.44305	-25.41363	-0.97058
y	-14.08977	12.65954	-1.43023
z	-10.67355	10.69879	0.02524
μ [Debye]			4.39388

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.98869595	Eh
Final Single Point Energy	-1329.01604352
CPCM Dielectric	-0.0291192	Eh
Nuclear Repulsion	1971.3162885	Eh
Dispersion correction	-0.027347566	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License