butachlor_CONF871_octanol

Title:	butachlor_CONF871_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368701
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_CONF871_octanol
Cl	-2.927318	2.003204	1.385434
O	2.052016	0.329700	-0.526311
O	0.493458	2.428051	1.544348
N	-0.124996	0.837462	0.057480
C	-0.909182	-0.313929	-0.259487
C	-0.621840	-1.543004	0.352697
C	-1.920397	-0.190517	-1.221219
C	0.461477	-1.725751	1.388510
C	-2.227578	1.101265	-1.932962
C	0.962267	1.152148	-0.831973
C	-1.382203	-2.649750	-0.016359
C	-2.659236	-1.322819	-1.550558
C	4.193228	-0.544790	-1.118435
C	3.156107	0.524902	-1.386613
C	-2.393078	-2.543812	-0.956017
C	-0.270996	1.542430	1.210172
C	4.773216	-0.525085	0.290945
C	-0.040972	-2.330580	2.696289
C	-1.864884	1.054986	-3.415684
C	-1.474170	1.215692	2.075816
C	5.836934	-1.594329	0.490273
H	0.960058	-0.784765	1.609025
H	1.234942	-2.375932	0.969575
H	-1.718514	1.939958	-1.459733
H	-3.296536	1.306059	-1.837243
H	1.213772	2.212995	-0.740177
H	0.630546	0.977777	-1.861563
H	-1.175221	-3.612506	0.434946
H	-3.454873	-1.242596	-2.282110
H	4.999227	-0.405264	-1.845315
H	3.758851	-1.527403	-1.330589
H	3.587959	1.524287	-1.235022
H	2.835820	0.472324	-2.436456
H	-2.974635	-3.416463	-1.225069
H	5.202889	0.461379	0.491626
H	3.977631	-0.667219	1.026549
H	0.778015	-2.407702	3.412559
H	-0.448840	-3.332512	2.561349
H	-0.817941	-1.714648	3.151707
H	-2.421757	0.279132	-3.942780
H	-0.802504	0.858269	-3.566486
H	-2.095574	2.007456	-3.894922
H	-1.687650	0.154445	2.161929
H	-1.313883	1.628712	3.068197
H	5.431298	-2.594153	0.321839
H	6.240854	-1.572565	1.503459
H	6.673107	-1.460098	-0.199136

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	1.791212
O2	C10	1.399072
O2	C14	1.413238
O3	C16	1.216712
N4	C10	1.439547
N4	C16	1.359042
N4	C5	1.428677
C5	C6	1.402840
C5	C7	1.400969
C6	C11	1.392566
C6	C8	1.509927
C7	C12	1.391566
C7	C9	1.506532
C8	C18	1.525962
C8	H22	1.087504
C8	H23	1.093842
C9	H25	1.092600
C9	C19	1.527139
C9	H24	1.089265
C10	H26	1.094110
C10	H27	1.095673
C11	H28	1.083244
C11	C15	1.384214
C12	C15	1.383887
C12	H29	1.083809
C13	C14	1.513863
C13	H30	1.094284
C13	C17	1.524181
C13	H31	1.095089
C14	H32	1.099203
C14	H33	1.098871
C15	H34	1.082644
C16	C20	1.517803
C17	H35	1.094533
C17	H36	1.092827
C17	C21	1.521351
C18	H37	1.090748
C18	H39	1.091081
C18	H38	1.090153
C19	H42	1.090911
C19	H41	1.090913
C19	H40	1.090819
C20	H43	1.085926
C20	H44	1.086783
C21	H45	1.092043
C21	H47	1.092011
C21	H46	1.090950

Solvation input


CPCM Dielectric	-0.02560567Eh
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	-1328.99986809	Eh
Nuclear Repulsion	1959.45116985	Eh
Electronic Energy	-3288.45103794	Eh
One Electron Energy	-5710.48217156	Eh
Two Electron Energy	2422.03113362	Eh
Potential Energy	-2653.25757917	Eh
Kinetic Energy	1324.25771108	Eh
Virial Ratio	2.00358099
Dispersion correction	-0.025737389	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.40876	-27.43342	-0.02466
y	-15.78355	14.31398	-1.46957
z	-9.19395	8.04934	-1.14461
μ [Debye]			4.73510

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99986809	Eh
Final Single Point Energy	-1329.02560548
CPCM Dielectric	-0.02560567	Eh
Nuclear Repulsion	1959.45116985	Eh
Dispersion correction	-0.025737389	Eh

Report data

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