butachlor_CONF108_octanol

Title:	butachlor_CONF108_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368774
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_CONF108_octanol
Cl	-1.528277	2.816820	0.651682
O	2.220856	-0.481951	-0.067937
O	0.629681	1.188446	2.462285
N	0.019503	-0.313101	0.879287
C	-1.017472	-0.905429	0.092960
C	-1.754763	-1.958075	0.655046
C	-1.268792	-0.448906	-1.204803
C	-1.504544	-2.483531	2.045408
C	-0.446228	0.606461	-1.894335
C	1.326122	-0.962421	0.882176
C	-2.784053	-2.519301	-0.092069
C	-2.321852	-1.029512	-1.910618
C	4.132998	0.861565	-0.600549
C	2.887624	0.730243	0.250911
C	-3.076664	-2.050492	-1.362721
C	-0.217346	0.728681	1.717702
C	3.879762	0.949144	-2.100295
C	-2.503474	-1.951900	3.069965
C	0.365807	0.025698	-3.048840
C	-1.599627	1.357636	1.691697
C	5.158359	1.189552	-2.888913
H	-0.492245	-2.257816	2.380868
H	-1.576112	-3.573299	2.018210
H	0.220239	1.107660	-1.194932
H	-1.114600	1.378526	-2.282091
H	1.161733	-2.012518	0.643023
H	1.745872	-0.900541	1.890455
H	-3.363742	-3.331749	0.330558
H	-2.546403	-0.673567	-2.909387
H	4.810968	0.029679	-0.383624
H	4.648301	1.768522	-0.268626
H	3.170561	0.736373	1.309717
H	2.228477	1.591195	0.082688
H	-3.889915	-2.487168	-1.928520
H	3.406759	0.030732	-2.455106
H	3.169055	1.757667	-2.299967
H	-3.529669	-2.189166	2.785848
H	-2.433485	-0.869560	3.184295
H	-2.319421	-2.396367	4.049034
H	-0.278916	-0.414346	-3.811208
H	1.048399	-0.751608	-2.705190
H	0.958665	0.803618	-3.531695
H	-2.393162	0.722595	1.311984
H	-1.852230	1.686151	2.697108
H	5.881082	0.386537	-2.730072
H	5.638419	2.125236	-2.594809
H	4.962589	1.244753	-3.960874

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	1.793304
O2	C10	1.390725
O2	C14	1.419739
O3	C16	1.217884
N4	C16	1.358067
N4	C10	1.459068
N4	C5	1.429853
C5	C7	1.398486
C5	C6	1.402712
C6	C11	1.390177
C6	C8	1.507256
C7	C12	1.394351
C7	C9	1.505279
C8	H23	1.092454
C8	H22	1.090060
C8	C18	1.526502
C9	H25	1.092319
C9	C19	1.526292
C9	H24	1.088367
C10	H27	1.093913
C10	H26	1.089459
C11	C15	1.385626
C11	H28	1.083847
C12	H29	1.083817
C12	C15	1.382871
C13	C17	1.523495
C13	H31	1.094660
C13	H30	1.094867
C13	C14	1.514327
C14	H32	1.095975
C14	H33	1.097275
C15	H34	1.082678
C16	C20	1.518868
C17	H36	1.094844
C17	C21	1.521356
C17	H35	1.092293
C18	H39	1.090872
C18	H37	1.090914
C18	H38	1.090610
C19	H41	1.090060
C19	H42	1.090775
C19	H40	1.091106
C20	H44	1.087466
C20	H43	1.084969
C21	H47	1.091088
C21	H46	1.091998
C21	H45	1.091967

Solvation input


CPCM Dielectric	-0.02409045Eh
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	-1329.00037012	Eh
Nuclear Repulsion	1975.58575451	Eh
Electronic Energy	-3304.58612463	Eh
One Electron Energy	-5742.60050989	Eh
Two Electron Energy	2438.01438526	Eh
Potential Energy	-2653.24953321	Eh
Kinetic Energy	1324.24916309	Eh
Virial Ratio	2.00358785
Dispersion correction	-0.027861066	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.27588	-19.29732	-1.02144
y	-10.29081	8.82605	-1.46476
z	-11.07282	10.84631	-0.22650
μ [Debye]			4.57535

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1329.00037012	Eh
Final Single Point Energy	-1329.02823119
CPCM Dielectric	-0.02409045	Eh
Nuclear Repulsion	1975.58575451	Eh
Dispersion correction	-0.027861066	Eh

Report data

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