butachlor_CONF1455_water

Title:	butachlor_CONF1455_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368677
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_CONF1455_water
Cl	-2.149967	2.797538	2.559561
O	1.906440	0.131880	-0.139738
O	0.170285	2.440199	0.875592
N	-0.378140	0.517489	-0.172959
C	-1.301703	-0.556316	-0.369174
C	-1.227890	-1.698446	0.436731
C	-2.259430	-0.437592	-1.385662
C	-0.208618	-1.879766	1.530239
C	-2.358745	0.769696	-2.279306
C	0.836086	0.547260	-0.946550
C	-2.136729	-2.727675	0.203011
C	-3.142874	-1.492425	-1.587823
C	4.230770	-0.368140	0.084525
C	3.161332	0.261220	-0.782477
C	-3.084297	-2.630640	-0.800899
C	-0.608878	1.520529	0.711983
C	5.616191	-0.222335	-0.530927
C	0.864066	-2.897466	1.150991
C	-1.721701	0.534420	-3.646332
C	-1.920525	1.412615	1.471810
C	6.693849	-0.908252	0.293510
H	-0.723002	-2.226234	2.429721
H	0.262701	-0.934475	1.794249
H	-1.904813	1.644005	-1.812476
H	-3.414582	1.010637	-2.419019
H	1.008291	1.556372	-1.336450
H	0.708687	-0.125265	-1.799725
H	-2.099331	-3.614863	0.823728
H	-3.891304	-1.412808	-2.367228
H	4.002334	-1.428543	0.227920
H	4.220351	0.095951	1.074604
H	3.386395	1.321070	-0.960642
H	3.141157	-0.230137	-1.764337
H	-3.784477	-3.439165	-0.965091
H	5.612372	-0.637473	-1.542483
H	5.855864	0.839075	-0.637543
H	1.397623	-2.600028	0.247954
H	0.429285	-3.881614	0.969827
H	1.595893	-3.001080	1.953309
H	-0.657323	0.314621	-3.562420
H	-1.829840	1.417367	-4.276895
H	-2.193763	-0.301908	-4.162804
H	-2.766384	1.378753	0.785748
H	-1.944802	0.505532	2.075042
H	6.729812	-0.511423	1.309333
H	7.681292	-0.770861	-0.147933
H	6.512489	-1.981745	0.366754

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	1.775910
O2	C14	1.415838
O2	C10	1.403262
O3	C16	1.216411
N4	C16	1.357369
N4	C5	1.429869
N4	C10	1.440026
C5	C6	1.399783
C5	C7	1.401636
C6	C8	1.505839
C6	C11	1.392812
C7	C12	1.390689
C7	C9	1.505326
C8	C18	1.526497
C8	H23	1.088769
C8	H22	1.092565
C9	H24	1.090138
C9	H25	1.091954
C9	C19	1.526414
C10	H26	1.095438
C10	H27	1.093813
C11	C15	1.383884
C11	H28	1.083416
C12	C15	1.384996
C12	H29	1.083494
C13	C14	1.513765
C13	H31	1.093501
C13	C17	1.522968
C13	H30	1.094166
C14	H32	1.098034
C14	H33	1.098129
C15	H34	1.082092
C16	C20	1.519671
C17	H36	1.093344
C17	H35	1.093435
C17	C21	1.520370
C18	H39	1.090881
C18	H38	1.091056
C18	H37	1.090242
C19	H40	1.090070
C19	H41	1.090367
C19	H42	1.090427
C20	H44	1.089623
C20	H43	1.089635
C21	H47	1.091166
C21	H46	1.090317
C21	H45	1.091175

Solvation input


CPCM Dielectric	-0.03718518Eh
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	-1328.99114501	Eh
Nuclear Repulsion	1910.19440418	Eh
Electronic Energy	-3239.18554919	Eh
One Electron Energy	-5611.75789517	Eh
Two Electron Energy	2372.57234598	Eh
Potential Energy	-2653.25911704	Eh
Kinetic Energy	1324.26797203	Eh
Virial Ratio	2.00356663
Dispersion correction	-0.024545699	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.82238	-29.42573	-0.60335
y	-19.75272	17.51686	-2.23586
z	-16.93154	14.98857	-1.94297
μ [Debye]			7.68373

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99114501	Eh
Final Single Point Energy	-1329.01569071
CPCM Dielectric	-0.03718518	Eh
Nuclear Repulsion	1910.19440418	Eh
Dispersion correction	-0.024545699	Eh

Report data

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