butachlor_CONF146_octanol

Title:	butachlor_CONF146_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/264090
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H26ClNO2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

47
butachlor_CONF146_octanol
Cl	-2.877755	2.172257	1.057866
O	2.200954	0.196016	-0.746032
O	0.486881	2.615908	0.989959
N	-0.052482	0.713584	-0.117009
C	-0.943698	-0.388795	-0.297748
C	-0.792706	-1.545930	0.472034
C	-1.942177	-0.280590	-1.280370
C	0.291486	-1.722089	1.502726
C	-2.059025	0.947580	-2.149885
C	1.029110	0.867953	-1.081392
C	-1.685472	-2.596101	0.265382
C	-2.804551	-1.356616	-1.456491
C	4.468166	0.304789	0.037222
C	3.061021	0.849409	0.175044
C	-2.682451	-2.503417	-0.687035
C	-0.234206	1.643716	0.856157
C	4.629583	-1.166436	0.398465
C	1.313840	-2.773573	1.080000
C	-3.467390	1.275899	-2.624030
C	-1.411822	1.454593	1.796601
C	6.082381	-1.617066	0.360028
H	-0.165158	-2.028307	2.447466
H	0.803227	-0.781606	1.705048
H	-1.413876	0.815449	-3.025643
H	-1.659768	1.814943	-1.624340
H	1.209234	1.934508	-1.241699
H	0.690909	0.434159	-2.021202
H	-1.595473	-3.494508	0.864751
H	-3.587552	-1.305055	-2.201652
H	5.104730	0.906602	0.693487
H	4.827720	0.482800	-0.981541
H	2.706113	0.709921	1.203790
H	3.071580	1.927137	-0.022496
H	-3.370575	-3.326428	-0.833387
H	4.221485	-1.339062	1.399385
H	4.043435	-1.787008	-0.283306
H	0.853706	-3.755962	0.967026
H	2.104037	-2.864715	1.825934
H	1.777405	-2.514673	0.128645
H	-3.868102	0.525091	-3.305001
H	-3.464078	2.223992	-3.162460
H	-4.158668	1.372220	-1.785918
H	-1.634295	0.419406	2.036747
H	-1.209853	1.998312	2.716024
H	6.180122	-2.671949	0.620672
H	6.695319	-1.047892	1.062063
H	6.514624	-1.484558	-0.634054

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	1.791572
O2	C14	1.419514
O2	C10	1.391828
O3	C16	1.217796
N4	C10	1.457294
N4	C5	1.429046
N4	C16	1.358389
C5	C7	1.405067
C5	C6	1.397972
C6	C8	1.506264
C6	C11	1.393770
C7	C9	1.509341
C7	C12	1.390158
C8	C18	1.526278
C8	H22	1.093081
C8	H23	1.089643
C9	C19	1.521873
C9	H24	1.095732
C9	H25	1.089918
C10	H26	1.093473
C10	H27	1.088944
C11	C15	1.381903
C11	H28	1.083733
C12	C15	1.386407
C12	H29	1.082134
C13	C17	1.523501
C13	C14	1.515145
C13	H31	1.094918
C13	H30	1.094567
C14	H32	1.097149
C14	H33	1.095733
C15	H34	1.082719
C16	C20	1.518875
C17	C21	1.521567
C17	H35	1.094616
C17	H36	1.092470
C18	H37	1.090676
C18	H38	1.090475
C18	H39	1.089494
C19	H42	1.090676
C19	H41	1.090320
C19	H40	1.089956
C20	H44	1.087088
C20	H43	1.085715
C21	H47	1.092058
C21	H46	1.092019
C21	H45	1.090993

Solvation input


CPCM Dielectric	-0.02358339Eh
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	-1328.99989333	Eh
Nuclear Repulsion	1966.96497842	Eh
Electronic Energy	-3295.96487175	Eh
One Electron Energy	-5725.35078898	Eh
Two Electron Energy	2429.38591723	Eh
Potential Energy	-2653.24837608	Eh
Kinetic Energy	1324.24848275	Eh
Virial Ratio	2.00358801
Dispersion correction	-0.027302972	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.09912	-27.22205	-0.12293
y	-16.07450	14.70767	-1.36683
z	-5.00018	4.95672	-0.04346
μ [Debye]			3.48996

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99989333	Eh
CPCM Dielectric	-0.02358339	Eh
Nuclear Repulsion	1966.96497842	Eh
Dispersion correction	-0.027302972	Eh

Report data

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