butachlor_CONF1454_octanol

Title:	butachlor_CONF1454_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/264092
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H26ClNO2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

47
butachlor_CONF1454_octanol
Cl	-2.100840	2.781543	2.587692
O	1.906954	0.077024	-0.177861
O	0.204302	2.413857	0.887654
N	-0.369740	0.508933	-0.181687
C	-1.300334	-0.557685	-0.376874
C	-1.238351	-1.699627	0.431411
C	-2.259177	-0.433028	-1.392758
C	-0.220860	-1.887121	1.525439
C	-2.350599	0.775489	-2.285910
C	0.841112	0.539986	-0.960048
C	-2.158580	-2.719919	0.201373
C	-3.153422	-1.479523	-1.591754
C	4.235005	-0.381793	0.063397
C	3.164774	0.261424	-0.793956
C	-3.106000	-2.616216	-0.801945
C	-0.583003	1.507296	0.719361
C	5.631006	-0.168585	-0.509182
C	0.828186	-2.934758	1.162246
C	-1.740119	0.531611	-3.664522
C	-1.889040	1.400845	1.491339
C	6.706162	-0.881912	0.295774
H	-0.738929	-2.203129	2.434281
H	0.276734	-0.949729	1.769201
H	-1.873079	1.641313	-1.826415
H	-3.403887	1.038039	-2.408725
H	1.029184	1.560619	-1.313504
H	0.695136	-0.097643	-1.837920
H	-2.131244	-3.606387	0.824376
H	-3.903215	-1.394743	-2.369935
H	4.033776	-1.454657	0.148248
H	4.187440	0.030394	1.076229
H	3.369858	1.334072	-0.921643
H	3.173914	-0.185601	-1.798105
H	-3.814757	-3.418528	-0.963731
H	5.660837	-0.519376	-1.545380
H	5.850419	0.902738	-0.543887
H	0.374340	-3.910693	0.986383
H	1.553396	-3.047737	1.969057
H	1.373840	-2.655976	0.260865
H	-0.678464	0.290688	-3.599208
H	-1.840411	1.418607	-4.291396
H	-2.235576	-0.294122	-4.177474
H	-2.743056	1.372299	0.815142
H	-1.911227	0.491470	2.091360
H	6.713925	-0.547291	1.335151
H	7.699947	-0.698541	-0.115042
H	6.547353	-1.962156	0.300294

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	1.775718
O2	C14	1.412688
O2	C10	1.400775
O3	C16	1.212446
N4	C10	1.439782
N4	C5	1.428908
N4	C16	1.361652
C5	C7	1.402476
C5	C6	1.400428
C6	C8	1.505769
C6	C11	1.393103
C7	C9	1.505520
C7	C12	1.390836
C8	C18	1.526417
C8	H22	1.092818
C8	H23	1.088909
C9	C19	1.527329
C9	H25	1.092443
C9	H24	1.090327
C10	H26	1.096355
C10	H27	1.094778
C11	C15	1.383837
C11	H28	1.083838
C12	C15	1.384961
C12	H29	1.083948
C13	C17	1.523851
C13	C14	1.514654
C13	H30	1.094865
C13	H31	1.094527
C14	H32	1.099517
C14	H33	1.099195
C15	H34	1.082689
C16	C20	1.520860
C17	C21	1.520773
C17	H35	1.094372
C17	H36	1.094111
C18	H38	1.090705
C18	H37	1.090575
C18	H39	1.089929
C19	H42	1.091069
C19	H41	1.090776
C19	H40	1.090606
C20	H44	1.089716
C20	H43	1.089679
C21	H45	1.091941
C21	H47	1.091864
C21	H46	1.090873

Solvation input


CPCM Dielectric	-0.02944850Eh
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	-1329.00345693	Eh
Nuclear Repulsion	1909.07783044	Eh
Electronic Energy	-3238.08128736	Eh
One Electron Energy	-5609.45290295	Eh
Two Electron Energy	2371.37161559	Eh
Potential Energy	-2653.25139874	Eh
Kinetic Energy	1324.24794181	Eh
Virial Ratio	2.00359111
Dispersion correction	-0.024456167	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.54062	-29.08478	-0.54415
y	-19.48402	17.44440	-2.03962
z	-16.97210	15.15443	-1.81767
μ [Debye]			7.08067

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1329.00345693	Eh
CPCM Dielectric	-0.0294485	Eh
Nuclear Repulsion	1909.07783044	Eh
Dispersion correction	-0.024456167	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License