pretilachlor_CONF816_octanol

Title:	pretilachlor_CONF816_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366299
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
pretilachlor_CONF816_octanol
Cl	-1.905524	-2.748102	1.379906
O	3.125247	-0.200735	-1.238298
O	0.973965	-1.484113	2.316144
N	0.149486	-0.002594	0.833591
C	-0.946661	0.775276	0.348114
C	-1.612083	0.383800	-0.819922
C	-1.300245	1.943278	1.035470
C	1.493672	0.349392	0.378046
C	-1.191383	-0.802875	-1.642489
C	-0.592288	2.409838	2.281551
C	2.242258	-0.788310	-0.313544
C	-2.677983	1.163006	-1.262229
C	-2.367211	2.696160	0.553894
C	0.015366	-0.919193	1.813644
C	-3.058210	2.307325	-0.581231
C	-0.310946	-0.392793	-2.822167
C	-1.408184	2.185118	3.551589
C	3.901383	-1.144473	-1.941282
C	-1.388627	-1.277264	2.265812
C	4.631997	-0.457355	-3.076545
C	3.704299	0.193458	-4.092685
H	1.373856	1.165436	-0.333139
H	2.080026	0.738783	1.214650
H	-2.084145	-1.304241	-2.022659
H	-0.669381	-1.537212	-1.030810
H	0.380228	1.929375	2.389072
H	-0.389181	3.478847	2.180085
H	2.792036	-1.397612	0.412156
H	1.536126	-1.456285	-0.824539
H	-3.213025	0.865752	-2.156764
H	-2.655425	3.601193	1.076150
H	-3.889424	2.900868	-0.940288
H	-0.851434	0.257531	-3.511839
H	0.017752	-1.269729	-3.382215
H	0.580730	0.144315	-2.497196
H	-2.374688	2.689128	3.500275
H	-0.877620	2.576721	4.420537
H	-1.596722	1.126328	3.732725
H	4.620002	-1.630891	-1.266485
H	3.259088	-1.940472	-2.346783
H	-2.138923	-0.512935	2.091486
H	-1.365345	-1.524306	3.324674
H	5.327907	0.284395	-2.674025
H	5.246950	-1.214973	-3.569244
H	3.151950	1.030620	-3.665132
H	2.974625	-0.521037	-4.480753
H	4.267495	0.579917	-4.943268

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	C19	1.793147
O2	C11	1.407155
O2	C18	1.409686
O3	C14	1.220882
N4	C8	1.462276
N4	C14	1.348572
N4	C5	1.429093
C5	C6	1.400124
C5	C7	1.400610
C6	C9	1.503929
C6	C12	1.392458
C7	C13	1.391820
C7	C10	1.507183
C8	H22	1.089067
C8	H23	1.093317
C8	C11	1.527430
C9	C16	1.528063
C9	H25	1.088985
C9	H24	1.092209
C10	H27	1.092853
C10	C17	1.526166
C10	H26	1.090043
C11	H29	1.098148
C11	H28	1.095511
C12	C15	1.384845
C12	H30	1.083892
C13	H31	1.083930
C13	C15	1.384623
C14	C19	1.517849
C15	H32	1.082650
C16	H35	1.090494
C16	H34	1.091198
C16	H33	1.091190
C17	H38	1.090593
C17	H37	1.090835
C17	H36	1.091233
C18	C20	1.514843
C18	H39	1.099257
C18	H40	1.100267
C19	H42	1.087548
C19	H41	1.085142
C20	C21	1.522078
C20	H43	1.093849
C20	H44	1.093117
C21	H47	1.090886
C21	H45	1.090290
C21	H46	1.092485

Solvation input


CPCM Dielectric	-0.02561228Eh
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	-1328.99636497	Eh
Nuclear Repulsion	1951.30042731	Eh
Electronic Energy	-3280.29679228	Eh
One Electron Energy	-5693.83408172	Eh
Two Electron Energy	2413.53728944	Eh
Potential Energy	-2653.23731773	Eh
Kinetic Energy	1324.24095276	Eh
Virial Ratio	2.00359105
Dispersion correction	-0.027178600	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.76722	-17.55542	-0.78820
y	13.02922	-11.63915	1.39006
z	-16.96471	16.28870	-0.67601
μ [Debye]			4.41024

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99636497	Eh
Final Single Point Energy	-1329.02354357
CPCM Dielectric	-0.02561228	Eh
Nuclear Repulsion	1951.30042731	Eh
Dispersion correction	-0.027178600	Eh

Report data

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