butachlor_CONF744_octanol

Title:	butachlor_CONF744_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/263952
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H26ClNO2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

47
butachlor_CONF744_octanol
Cl	-2.858968	1.156223	2.196814
O	2.060651	1.239333	-0.403634
O	-0.014940	2.834607	1.368057
N	-0.010150	0.747392	0.501036
C	-0.686987	-0.321168	-0.163483
C	-1.008152	-1.469177	0.572897
C	-0.967798	-0.226127	-1.534249
C	-0.672075	-1.633562	2.032076
C	-0.629756	0.983373	-2.370886
C	1.414531	0.629702	0.679475
C	-1.641114	-2.520017	-0.083855
C	-1.591911	-1.307893	-2.150651
C	4.168702	-0.038047	-0.265077
C	3.466943	1.311058	-0.264961
C	-1.929905	-2.443620	-1.435187
C	-0.623680	1.893832	0.892998
C	3.817503	-0.921556	-1.455356
C	0.410571	-2.685042	2.265987
C	-1.837896	1.592085	-3.076568
C	-2.133394	1.954897	0.766133
C	4.620516	-2.213135	-1.472007
H	-1.576604	-1.933009	2.566718
H	-0.361804	-0.687521	2.473827
H	0.107338	0.686004	-3.122192
H	-0.144506	1.752255	-1.773823
H	1.652097	-0.435649	0.738552
H	1.710192	1.091474	1.628092
H	-1.909229	-3.409667	0.474221
H	-1.811111	-1.262174	-3.210655
H	3.971733	-0.577689	0.667382
H	5.244202	0.166943	-0.263433
H	3.729888	1.865715	0.646364
H	3.811797	1.905767	-1.113802
H	-2.417532	-3.272015	-1.933425
H	2.750734	-1.162509	-1.442653
H	3.992647	-0.368507	-2.383539
H	0.102444	-3.667166	1.904960
H	0.627844	-2.779861	3.330812
H	1.342540	-2.427090	1.760373
H	-2.598947	1.916291	-2.365302
H	-2.307755	0.892355	-3.768258
H	-1.535626	2.465901	-3.655141
H	-2.446960	2.995530	0.772734
H	-2.531831	1.466784	-0.117954
H	5.693140	-2.015592	-1.525636
H	4.359153	-2.836216	-2.328637
H	4.440965	-2.803795	-0.571139

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	1.791978
O2	C14	1.414932
O2	C10	1.400802
O3	C16	1.217088
N4	C10	1.440627
N4	C5	1.428816
N4	C16	1.358079
C5	C7	1.402457
C5	C6	1.401188
C6	C8	1.506378
C6	C11	1.391484
C7	C9	1.509014
C7	C12	1.392726
C8	C18	1.527235
C8	H22	1.092558
C8	H23	1.089222
C9	C19	1.525818
C9	H24	1.093708
C9	H25	1.087718
C10	H27	1.095684
C10	H26	1.093115
C11	C15	1.383956
C11	H28	1.083887
C12	C15	1.384198
C12	H29	1.083396
C13	C17	1.523382
C13	C14	1.520707
C13	H30	1.095212
C13	H31	1.094862
C14	H32	1.098771
C14	H33	1.092307
C15	H34	1.082709
C16	C20	1.516265
C17	C21	1.520948
C17	H36	1.094560
C17	H35	1.093717
C18	H39	1.091215
C18	H38	1.090894
C18	H37	1.090803
C19	H40	1.090966
C19	H42	1.090719
C19	H41	1.090332
C20	H43	1.086869
C20	H44	1.085641
C21	H47	1.092099
C21	H45	1.091981
C21	H46	1.091034

Solvation input


CPCM Dielectric	-0.02697964Eh
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	-1328.99885043	Eh
Nuclear Repulsion	1979.09771507	Eh
Electronic Energy	-3308.09656550	Eh
One Electron Energy	-5749.59027004	Eh
Two Electron Energy	2441.49370454	Eh
Potential Energy	-2653.25513015	Eh
Kinetic Energy	1324.25627973	Eh
Virial Ratio	2.00358131
Dispersion correction	-0.026678144	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.87991	-25.51986	0.36004
y	-14.26654	12.63583	-1.63071
z	-14.96986	13.94690	-1.02296
μ [Debye]			4.97784

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99885043	Eh
CPCM Dielectric	-0.02697964	Eh
Nuclear Repulsion	1979.09771507	Eh
Dispersion correction	-0.026678144	Eh

Report data

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