butachlor_CONF287_octanol

Title:	butachlor_CONF287_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368746
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_CONF287_octanol
Cl	-0.961715	1.427823	2.874745
O	2.010151	0.294353	-1.155839
O	0.106150	2.826770	0.287261
N	-0.267993	0.784643	-0.620688
C	-1.064671	-0.399226	-0.724901
C	-0.774233	-1.521383	0.060738
C	-2.096340	-0.414752	-1.674634
C	0.341390	-1.544351	1.074020
C	-2.448389	0.783314	-2.517411
C	0.834453	0.914825	-1.566807
C	-1.552436	-2.663625	-0.120982
C	-2.847961	-1.575168	-1.818894
C	4.139411	0.343718	-0.066326
C	2.791424	1.016191	-0.216273
C	-2.578898	-2.693803	-1.048281
C	-0.532414	1.790089	0.251670
C	4.083623	-1.061507	0.520767
C	-0.052618	-2.136081	2.422971
C	-3.560889	1.629830	-1.904444
C	-1.671116	1.588586	1.236737
C	5.467279	-1.660617	0.722458
H	0.730165	-0.540800	1.236662
H	1.173980	-2.122225	0.661712
H	-2.776178	0.429315	-3.497348
H	-1.576871	1.412910	-2.700404
H	0.989946	1.976007	-1.779166
H	0.534430	0.419616	-2.489943
H	-1.347603	-3.548687	0.468058
H	-3.649221	-1.600914	-2.548295
H	4.744372	0.982833	0.584400
H	4.649046	0.327708	-1.035386
H	2.291559	1.061656	0.759428
H	2.928073	2.049590	-0.559481
H	-3.167570	-3.593604	-1.174161
H	3.556165	-1.030406	1.479761
H	3.498405	-1.717311	-0.129253
H	-0.912736	-1.620810	2.851337
H	0.774620	-2.038286	3.127882
H	-0.294573	-3.197514	2.359357
H	-3.260601	2.074886	-0.955192
H	-4.458595	1.036632	-1.722025
H	-3.832766	2.446785	-2.574908
H	-2.296251	2.479359	1.240060
H	-2.293181	0.717609	1.059239
H	6.067533	-1.057698	1.407807
H	6.013980	-1.727761	-0.220854
H	5.409313	-2.668528	1.137729

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	1.792251
O2	C10	1.391455
O2	C14	1.419233
O3	C16	1.218088
N4	C10	1.458587
N4	C16	1.357147
N4	C5	1.430770
C5	C6	1.400293
C5	C7	1.402346
C6	C11	1.394037
C6	C8	1.507277
C7	C12	1.390076
C7	C9	1.506510
C8	H22	1.088445
C8	C18	1.524813
C8	H23	1.094140
C9	H24	1.092263
C9	C19	1.526425
C9	H25	1.090606
C10	H26	1.093335
C10	H27	1.089691
C11	H28	1.082709
C11	C15	1.383625
C12	C15	1.384768
C12	H29	1.083839
C13	C14	1.513860
C13	H30	1.094482
C13	H31	1.095017
C13	C17	1.523958
C14	H33	1.097442
C14	H32	1.097235
C15	H34	1.082600
C16	C20	1.519080
C17	C21	1.521222
C17	H36	1.093199
C17	H35	1.094919
C18	H38	1.091231
C18	H37	1.090323
C18	H39	1.090518
C19	H40	1.090563
C19	H42	1.091263
C19	H41	1.091346
C20	H43	1.088247
C20	H44	1.084929
C21	H46	1.092350
C21	H45	1.092483
C21	H47	1.091648

Solvation input


CPCM Dielectric	-0.02511268Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1329.00051810	Eh
Nuclear Repulsion	1979.31732852	Eh
Electronic Energy	-3308.31784662	Eh
One Electron Energy	-5749.91632382	Eh
Two Electron Energy	2441.59847721	Eh
Potential Energy	-2653.23632367	Eh
Kinetic Energy	1324.23580557	Eh
Virial Ratio	2.00359808
Dispersion correction	-0.027760909	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.62376	-15.72172	-1.09796
y	-11.17727	10.09167	-1.08560
z	-7.57475	6.54317	-1.03158
μ [Debye]			4.71995

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1329.0005181	Eh
Final Single Point Energy	-1329.02827901
CPCM Dielectric	-0.02511268	Eh
Nuclear Repulsion	1979.31732852	Eh
Dispersion correction	-0.027760909	Eh

Report data

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