butachlor_CONF1455_octanol

Title:	butachlor_CONF1455_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368759
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_octanol
Cl	-2.108009	2.795342	2.566793
O	1.905648	0.086046	-0.184177
O	0.206813	2.419087	0.877613
N	-0.369992	0.515671	-0.192637
C	-1.297512	-0.555009	-0.379856
C	-1.226619	-1.694708	0.431079
C	-2.262747	-0.436175	-1.390088
C	-0.199939	-1.875967	1.517461
C	-2.362675	0.769571	-2.286042
C	0.841312	0.544219	-0.970589
C	-2.144737	-2.718623	0.209389
C	-3.155314	-1.485786	-1.580295
C	4.228785	-0.379698	0.071895
C	3.165780	0.256825	-0.799394
C	-3.099057	-2.620241	-0.787996
C	-0.581386	1.513207	0.709406
C	5.628367	-0.192399	-0.501097
C	0.847829	-2.923256	1.149055
C	-1.766422	0.519904	-3.669751
C	-1.885176	1.404957	1.485150
C	6.694801	-0.889386	0.329742
H	-0.709353	-2.188805	2.432318
H	0.298068	-0.936702	1.752553
H	-1.878991	1.636143	-1.834447
H	-3.416937	1.033200	-2.398570
H	1.028537	1.563239	-1.329141
H	0.695990	-0.097961	-1.845335
H	-2.110250	-3.603630	0.834071
H	-3.910314	-1.405379	-2.353882
H	4.016054	-1.448577	0.178341
H	4.183383	0.053210	1.076245
H	3.376626	1.326530	-0.941110
H	3.175965	-0.204265	-1.797137
H	-3.806830	-3.424823	-0.942626
H	5.660093	-0.573556	-1.526491
H	5.855490	0.875959	-0.566127
H	1.366595	-2.660597	0.227102
H	0.397351	-3.906267	1.006656
H	1.595498	-3.013026	1.938195
H	-0.704663	0.276809	-3.613286
H	-1.870792	1.404892	-4.298804
H	-2.268598	-0.306526	-4.175070
H	-2.740180	1.361364	0.811174
H	-1.898281	0.501931	2.095107
H	6.698891	-0.525270	1.359287
H	7.692152	-0.723992	-0.080250
H	6.528933	-1.968042	0.364352

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	1.775606
O2	C14	1.412654
O2	C10	1.400420
O3	C16	1.212506
N4	C16	1.361414
N4	C5	1.428881
N4	C10	1.439889
C5	C6	1.400555
C5	C7	1.402273
C6	C8	1.505707
C6	C11	1.393014
C7	C12	1.390877
C7	C9	1.505504
C8	C18	1.526550
C8	H23	1.088806
C8	H22	1.092856
C9	H24	1.090337
C9	H25	1.092534
C9	C19	1.527253
C10	H26	1.096364
C10	H27	1.094849
C11	C15	1.383901
C11	H28	1.083815
C12	C15	1.384879
C12	H29	1.083941
C13	C14	1.514690
C13	H31	1.094618
C13	C17	1.523887
C13	H30	1.095029
C14	H32	1.099458
C14	H33	1.099181
C15	H34	1.082684
C16	C20	1.520975
C17	H36	1.094168
C17	H35	1.094404
C17	C21	1.520975
C18	H39	1.090784
C18	H38	1.090651
C18	H37	1.090002
C19	H40	1.090695
C19	H41	1.090782
C19	H42	1.091107
C20	H44	1.089805
C20	H43	1.089576
C21	H47	1.091883
C21	H46	1.090943
C21	H45	1.092044

Solvation input


CPCM Dielectric	-0.02945367Eh
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	-1329.00343144	Eh
Nuclear Repulsion	1909.64155387	Eh
Electronic Energy	-3238.64498531	Eh
One Electron Energy	-5610.58212702	Eh
Two Electron Energy	2371.93714171	Eh
Potential Energy	-2653.25083885	Eh
Kinetic Energy	1324.24740741	Eh
Virial Ratio	2.00359149
Dispersion correction	-0.024502490	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.54123	-29.07492	-0.53369
y	-19.62149	17.56355	-2.05794
z	-16.81603	15.00883	-1.80720
μ [Debye]			7.09246

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1329.00343144	Eh
Final Single Point Energy	-1329.02793393
CPCM Dielectric	-0.02945367	Eh
Nuclear Repulsion	1909.64155387	Eh
Dispersion correction	-0.024502490	Eh

Report data

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