butachlor_CONF129_octanol

Title:	butachlor_CONF129_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368765
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_CONF129_octanol
Cl	-2.214917	1.472205	2.474188
O	2.130975	-0.804536	-0.506288
O	1.082659	1.688905	1.698776
N	0.137365	-0.033156	0.567855
C	-1.004751	-0.606107	-0.073235
C	-1.773876	-1.536284	0.646976
C	-1.314469	-0.263302	-1.393856
C	-1.409024	-1.941799	2.054180
C	-0.504567	0.701474	-2.220604
C	1.339200	-0.853431	0.638502
C	-2.872402	-2.107017	0.013781
C	-2.433898	-0.849928	-1.980807
C	3.950074	0.101893	-1.760341
C	2.949334	0.345772	-0.647170
C	-3.205578	-1.762254	-1.286866
C	0.117661	1.198701	1.140150
C	4.766817	1.346953	-2.098250
C	-2.588815	-2.293018	2.950701
C	0.240574	0.010831	-3.360384
C	-1.187025	1.974608	1.094382
C	5.611972	1.872856	-0.946193
H	-0.834327	-1.148782	2.532443
H	-0.733501	-2.802677	2.005084
H	0.207380	1.252162	-1.607108
H	-1.179573	1.450480	-2.643133
H	1.025173	-1.891370	0.742662
H	1.901760	-0.574911	1.533491
H	-3.485395	-2.827471	0.539476
H	-2.700818	-0.581953	-2.996485
H	3.416854	-0.224323	-2.658196
H	4.621945	-0.715099	-1.478499
H	3.466172	0.549772	0.298005
H	2.345892	1.230919	-0.885549
H	-4.072039	-2.208603	-1.758150
H	5.419806	1.112191	-2.942497
H	4.095318	2.136588	-2.449489
H	-3.320898	-1.485154	2.983347
H	-2.240292	-2.464969	3.969862
H	-3.103842	-3.200516	2.634804
H	0.913661	-0.761665	-2.988182
H	0.835622	0.733405	-3.921009
H	-0.448579	-0.461540	-4.062615
H	-0.965094	3.031821	1.220093
H	-1.763503	1.837687	0.183361
H	5.001875	2.250241	-0.123953
H	6.250598	2.695020	-1.272941
H	6.262444	1.093730	-0.542545

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	1.792438
O2	C14	1.418720
O2	C10	1.392782
O3	C16	1.218025
N4	C16	1.358448
N4	C10	1.456794
N4	C5	1.429580
C5	C7	1.399100
C5	C6	1.405520
C6	C11	1.390479
C6	C8	1.509232
C7	C12	1.393472
C7	C9	1.506734
C8	H22	1.089903
C8	H23	1.095378
C8	C18	1.522830
C9	H25	1.093240
C9	H24	1.089267
C9	C19	1.526867
C10	H27	1.093185
C10	H26	1.089394
C11	C15	1.386200
C11	H28	1.082206
C12	H29	1.083817
C12	C15	1.381804
C13	C14	1.516610
C13	H30	1.094022
C13	H31	1.094679
C13	C17	1.526901
C14	H32	1.096400
C14	H33	1.097475
C15	H34	1.082631
C16	C20	1.518661
C17	H36	1.094442
C17	H35	1.092822
C17	C21	1.522530
C18	H38	1.090745
C18	H37	1.090713
C18	H39	1.090228
C19	H40	1.090106
C19	H41	1.091098
C19	H42	1.091419
C20	H43	1.087546
C20	H44	1.086754
C21	H46	1.091128
C21	H45	1.091200
C21	H47	1.092283

Solvation input


CPCM Dielectric	-0.02394413Eh
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	-1329.00011336	Eh
Nuclear Repulsion	1966.20351022	Eh
Electronic Energy	-3295.20362358	Eh
One Electron Energy	-5723.74483387	Eh
Two Electron Energy	2428.54121030	Eh
Potential Energy	-2653.22546886	Eh
Kinetic Energy	1324.22535550	Eh
Virial Ratio	2.00360570
Dispersion correction	-0.027126116	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.34265	-22.88068	-0.53803
y	-4.40202	3.96290	-0.43912
z	-17.18722	15.93910	-1.24812
μ [Debye]			3.63050

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1329.00011336	Eh
Final Single Point Energy	-1329.02723948
CPCM Dielectric	-0.02394413	Eh
Nuclear Repulsion	1966.20351022	Eh
Dispersion correction	-0.027126116	Eh

Report data

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