butachlor_CONF1207_octanol

Title:	butachlor_CONF1207_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368768
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_CONF1207_octanol
Cl	-2.880592	1.639208	2.187875
O	2.266582	0.458709	0.131152
O	0.134847	2.532106	1.518313
N	0.026082	0.420955	0.710152
C	-0.635095	-0.572786	-0.076561
C	-1.236653	-1.656998	0.578978
C	-0.613584	-0.478291	-1.474326
C	-1.274220	-1.771608	2.082765
C	-0.027159	0.688583	-2.226789
C	1.366584	0.119986	1.146112
C	-1.802524	-2.662514	-0.198730
C	-1.196549	-1.507408	-2.209604
C	4.468205	0.388019	-0.782116
C	3.610608	0.152564	0.444144
C	-1.779560	-2.592891	-1.581539
C	-0.499449	1.643404	0.981968
C	4.161685	-0.548635	-1.945674
C	-2.654464	-2.106718	2.638147
C	-1.088757	1.513171	-2.950947
C	-1.966701	1.854166	0.659721
C	5.015682	-0.254639	-3.169752
H	-0.929640	-0.846060	2.542249
H	-0.565353	-2.543756	2.396639
H	0.682040	0.303126	-2.964324
H	0.547884	1.338153	-1.571299
H	1.421252	-0.951993	1.368274
H	1.577761	0.663116	2.072456
H	-2.262040	-3.517621	0.280947
H	-1.182890	-1.457242	-3.292125
H	5.512548	0.265482	-0.481131
H	4.363236	1.430095	-1.100090
H	3.700489	-0.893178	0.771136
H	3.958919	0.778293	1.276558
H	-2.216656	-3.389308	-2.170428
H	4.322961	-1.582575	-1.626007
H	3.105994	-0.475110	-2.218094
H	-2.999339	-3.093496	2.329881
H	-3.397750	-1.376908	2.317985
H	-2.631475	-2.100304	3.728412
H	-1.812956	1.940071	-2.256136
H	-1.640200	0.914793	-3.676992
H	-0.625000	2.338903	-3.492045
H	-2.120153	2.876133	0.323395
H	-2.384640	1.167209	-0.067322
H	4.840119	0.755888	-3.542437
H	4.796397	-0.946063	-3.984173
H	6.080165	-0.340251	-2.944468

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	1.793504
O2	C14	1.413540
O2	C10	1.398168
O3	C16	1.216466
N4	C16	1.358105
N4	C10	1.441384
N4	C5	1.429543
C5	C7	1.401121
C5	C6	1.402540
C6	C8	1.508616
C6	C11	1.391439
C7	C12	1.392682
C7	C9	1.507213
C8	H23	1.094176
C8	C18	1.525064
C8	H22	1.089266
C9	H24	1.093388
C9	H25	1.087328
C9	C19	1.526873
C10	H26	1.096122
C10	H27	1.094394
C11	H28	1.082799
C11	C15	1.384751
C12	C15	1.382983
C12	H29	1.083769
C13	H31	1.094554
C13	C14	1.514802
C13	H30	1.093737
C13	C17	1.524842
C14	H32	1.099354
C14	H33	1.098076
C15	H34	1.082646
C16	C20	1.516935
C17	H35	1.094180
C17	H36	1.092750
C17	C21	1.521220
C18	H38	1.089771
C18	H39	1.090526
C18	H37	1.089815
C19	H42	1.090730
C19	H40	1.090628
C19	H41	1.090544
C20	H43	1.086775
C20	H44	1.084055
C21	H46	1.090612
C21	H47	1.091424
C21	H45	1.091275

Solvation input


CPCM Dielectric	-0.02629612Eh
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	-1328.99975047	Eh
Nuclear Repulsion	1954.66001023	Eh
Electronic Energy	-3283.65976070	Eh
One Electron Energy	-5700.76897985	Eh
Two Electron Energy	2417.10921915	Eh
Potential Energy	-2653.26142763	Eh
Kinetic Energy	1324.26167716	Eh
Virial Ratio	2.00357790
Dispersion correction	-0.025886395	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.56291	-22.33303	0.22988
y	-11.05540	9.17741	-1.87799
z	-17.95115	16.90053	-1.05062
μ [Debye]			5.50081

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99975047	Eh
Final Single Point Energy	-1329.02563687
CPCM Dielectric	-0.02629612	Eh
Nuclear Repulsion	1954.66001023	Eh
Dispersion correction	-0.025886395	Eh

Report data

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