butachlor_CONF307_octanol

Title:	butachlor_CONF307_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368744
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_CONF307_octanol
Cl	-0.853313	1.536738	2.648021
O	1.886190	-1.081181	-0.877665
O	0.932795	2.179781	0.091903
N	-0.064846	0.266685	-0.602163
C	-1.207868	-0.591786	-0.634667
C	-1.349321	-1.613129	0.314888
C	-2.136138	-0.411633	-1.668569
C	-0.331015	-1.853468	1.401917
C	-2.018411	0.688575	-2.691385
C	1.058691	-0.115963	-1.447764
C	-2.465060	-2.441787	0.214492
C	-3.230874	-1.267397	-1.731896
C	3.971613	0.160441	-0.466213
C	2.805446	-0.628198	0.106219
C	-3.397216	-2.272966	-0.795599
C	-0.028391	1.430923	0.092966
C	4.962665	0.565925	0.618497
C	-0.917239	-2.260954	2.747629
C	-2.948829	1.862604	-2.398337
C	-1.249780	1.794205	0.918972
C	6.153026	1.332035	0.062254
H	0.279639	-0.964986	1.546632
H	0.358412	-2.633150	1.064875
H	-2.266201	0.277788	-3.672847
H	-0.995171	1.055836	-2.767370
H	1.597419	0.788051	-1.736143
H	0.651685	-0.567383	-2.352252
H	-2.607937	-3.239920	0.931391
H	-3.957590	-1.142960	-2.526317
H	3.614707	1.062625	-0.972105
H	4.479285	-0.445942	-1.222723
H	3.179183	-1.533952	0.589456
H	2.299556	-0.047417	0.885648
H	-4.253116	-2.933222	-0.855721
H	4.452360	1.179687	1.366734
H	5.316451	-0.325369	1.145826
H	-1.655645	-1.539869	3.099552
H	-0.124647	-2.312156	3.494945
H	-1.391045	-3.242144	2.720954
H	-2.717087	2.334286	-1.442584
H	-3.992463	1.546774	-2.367100
H	-2.857633	2.626276	-3.171818
H	-1.458202	2.853802	0.786665
H	-2.145524	1.222723	0.700387
H	6.844827	1.625181	0.853230
H	5.835942	2.243058	-0.449255
H	6.712701	0.730678	-0.656854

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	1.792508
O2	C14	1.420652
O2	C10	1.393346
O3	C16	1.218470
N4	C16	1.356460
N4	C10	1.457325
N4	C5	1.429870
C5	C7	1.401104
C5	C6	1.401715
C6	C8	1.508755
C6	C11	1.393423
C7	C9	1.506808
C7	C12	1.390967
C8	H23	1.093989
C8	H22	1.087769
C8	C18	1.523366
C9	H24	1.092435
C9	H25	1.089805
C9	C19	1.526401
C10	H27	1.089740
C10	H26	1.091161
C11	H28	1.082300
C11	C15	1.384810
C12	C15	1.384013
C12	H29	1.083838
C13	H30	1.094187
C13	C17	1.524204
C13	H31	1.094412
C13	C14	1.519729
C14	H32	1.092514
C14	H33	1.095783
C15	H34	1.082644
C16	C20	1.518569
C17	C21	1.520950
C17	H35	1.094063
C17	H36	1.094370
C18	H39	1.089925
C18	H37	1.090439
C18	H38	1.090553
C19	H41	1.090824
C19	H42	1.090772
C19	H40	1.090712
C20	H43	1.087975
C20	H44	1.084771
C21	H45	1.090947
C21	H46	1.091855
C21	H47	1.091780

Solvation input


CPCM Dielectric	-0.02473258Eh
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	-1328.99949590	Eh
Nuclear Repulsion	1965.22287755	Eh
Electronic Energy	-3294.22237345	Eh
One Electron Energy	-5721.79557227	Eh
Two Electron Energy	2427.57319883	Eh
Potential Energy	-2653.24541106	Eh
Kinetic Energy	1324.24591516	Eh
Virial Ratio	2.00358965
Dispersion correction	-0.026961979	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.35124	-16.59923	-1.24799
y	-3.84964	3.18041	-0.66923
z	-8.52470	7.52363	-1.00107
μ [Debye]			4.40802

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.9994959	Eh
Final Single Point Energy	-1329.02645788
CPCM Dielectric	-0.02473258	Eh
Nuclear Repulsion	1965.22287755	Eh
Dispersion correction	-0.026961979	Eh

Report data

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