butachlor_CONF227_water

Title:	butachlor_CONF227_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368663
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_CONF227_water
Cl	-0.827845	0.865595	2.790948
O	2.064002	0.227414	-1.269330
O	0.473490	2.801414	0.326632
N	-0.153118	0.794238	-0.518930
C	-1.103434	-0.275600	-0.547967
C	-0.815537	-1.481531	0.106068
C	-2.293789	-0.092252	-1.263455
C	0.488542	-1.705992	0.827543
C	-2.620474	1.171634	-2.014508
C	0.848936	0.837802	-1.579155
C	-1.766825	-2.497204	0.044954
C	-3.215050	-1.134646	-1.295276
C	4.306131	0.291625	-0.443365
C	2.962811	0.991493	-0.476866
C	-2.956153	-2.327333	-0.644227
C	-0.276734	1.838338	0.337778
C	4.315280	-1.058921	0.269558
C	0.408722	-2.630896	2.032832
C	-2.360091	1.036427	-3.513025
C	-1.397791	1.781440	1.359231
C	4.050651	-0.960575	1.765211
H	0.900476	-0.750410	1.146794
H	1.212577	-2.115480	0.116976
H	-2.064694	2.026729	-1.629771
H	-3.676254	1.402460	-1.859582
H	0.991847	1.877955	-1.886117
H	0.439309	0.286702	-2.423229
H	-1.580443	-3.438832	0.543959
H	-4.146002	-1.000906	-1.833291
H	5.009040	0.965092	0.055917
H	4.671473	0.176269	-1.467712
H	2.576647	1.120822	0.539693
H	3.079888	1.992336	-0.908913
H	-3.682724	-3.129220	-0.671539
H	3.590022	-1.734095	-0.191620
H	5.292000	-1.522460	0.113646
H	0.176741	-3.659470	1.757965
H	-0.344157	-2.295616	2.746844
H	1.369929	-2.648252	2.546878
H	-2.945274	0.222582	-3.942962
H	-1.309091	0.837243	-3.722792
H	-2.634463	1.954166	-4.033771
H	-1.624166	2.792501	1.686424
H	-2.307208	1.307453	1.003777
H	3.067004	-0.544470	1.986813
H	4.791017	-0.323279	2.252868
H	4.100873	-1.942046	2.238410

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	1.792603
O2	C10	1.394615
O2	C14	1.421152
O3	C16	1.220850
N4	C16	1.356235
N4	C5	1.431257
N4	C10	1.459482
C5	C6	1.401755
C5	C7	1.400887
C6	C11	1.392938
C6	C8	1.507160
C7	C12	1.391517
C7	C9	1.506058
C8	H22	1.088461
C8	H23	1.093989
C8	C18	1.521361
C9	H24	1.090001
C9	C19	1.526969
C9	H25	1.091767
C10	H26	1.093877
C10	H27	1.088102
C11	C15	1.385037
C11	H28	1.081854
C12	C15	1.383255
C12	H29	1.083521
C13	C14	1.515073
C13	H30	1.094039
C13	H31	1.093649
C13	C17	1.527193
C14	H33	1.096384
C14	H32	1.095099
C15	H34	1.082439
C16	C20	1.517687
C17	H35	1.092952
C17	H36	1.092318
C17	C21	1.522064
C18	H37	1.089647
C18	H39	1.090167
C18	H38	1.090437
C19	H41	1.090081
C19	H42	1.090276
C19	H40	1.090701
C20	H43	1.086529
C20	H44	1.085380
C21	H46	1.091832
C21	H45	1.090785
C21	H47	1.090745

Solvation input


CPCM Dielectric	-0.02912001Eh
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	-1328.98673573	Eh
Nuclear Repulsion	2004.60905945	Eh
Electronic Energy	-3333.59579519	Eh
One Electron Energy	-5800.78150746	Eh
Two Electron Energy	2467.18571227	Eh
Potential Energy	-2653.24645382	Eh
Kinetic Energy	1324.25971809	Eh
Virial Ratio	2.00356955
Dispersion correction	-0.028854054	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.65476	-15.92988	-1.27512
y	-9.29936	8.64495	-0.65441
z	-9.99481	8.99288	-1.00193
μ [Debye]			4.44491

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.98673573	Eh
Final Single Point Energy	-1329.01558979
CPCM Dielectric	-0.02912001	Eh
Nuclear Repulsion	2004.60905945	Eh
Dispersion correction	-0.028854054	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License