butachlor_CONF886_octanol

Title:	butachlor_CONF886_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368699
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_CONF886_octanol
Cl	-1.114789	2.966721	2.259802
O	1.913940	-0.445554	-0.892868
O	0.715996	2.148580	0.185936
N	-0.289504	0.258898	-0.532774
C	-1.379546	-0.659928	-0.437724
C	-1.288108	-1.770802	0.409326
C	-2.526989	-0.420969	-1.206834
C	-0.075879	-2.075158	1.247436
C	-2.652481	0.758585	-2.133825
C	0.757413	0.032160	-1.511517
C	-2.372141	-2.643183	0.471530
C	-3.585366	-1.318645	-1.115091
C	4.123221	-0.090080	-0.074924
C	3.128508	0.225024	-1.174123
C	-3.511179	-2.423217	-0.282483
C	-0.192274	1.346915	0.274211
C	3.710815	0.411651	1.304697
C	0.746721	-3.230262	0.681324
C	-2.295784	0.410153	-3.576391
C	-1.301914	1.481083	1.306100
C	4.732787	0.066998	2.377267
H	-0.407841	-2.339030	2.254590
H	0.557753	-1.195896	1.356339
H	-2.033106	1.591667	-1.799134
H	-3.684402	1.114899	-2.102491
H	0.951349	0.957042	-2.063615
H	0.375751	-0.708161	-2.217850
H	-2.320527	-3.501657	1.131208
H	-4.482415	-1.140681	-1.696671
H	5.078307	0.362392	-0.358132
H	4.298233	-1.170560	-0.042352
H	2.969005	1.307478	-1.237471
H	3.529201	-0.097719	-2.143367
H	-4.347041	-3.107886	-0.213825
H	3.567467	1.495849	1.268169
H	2.743897	-0.014041	1.584413
H	1.100420	-3.018499	-0.327282
H	0.163104	-4.150812	0.641410
H	1.620737	-3.420108	1.306057
H	-1.261542	0.076908	-3.669847
H	-2.423096	1.278909	-4.223744
H	-2.935440	-0.385957	-3.960742
H	-2.282894	1.506388	0.832681
H	-1.286868	0.635323	1.993870
H	5.711413	0.496065	2.152491
H	4.861842	-1.013538	2.470027
H	4.426785	0.443915	3.354430

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	1.775298
O2	C10	1.395884
O2	C14	1.415611
O3	C16	1.214666
N4	C16	1.358109
N4	C5	1.428799
N4	C10	1.450994
C5	C7	1.401876
C5	C6	1.399963
C6	C8	1.504846
C6	C11	1.392855
C7	C12	1.390827
C7	C9	1.505459
C8	C18	1.526898
C8	H23	1.089243
C8	H22	1.092788
C9	H25	1.092155
C9	H24	1.090720
C9	C19	1.526314
C10	H26	1.094454
C10	H27	1.092084
C11	C15	1.383593
C11	H28	1.083890
C12	C15	1.385214
C12	H29	1.083791
C13	H31	1.095047
C13	H30	1.094133
C13	C14	1.515580
C13	C17	1.524850
C14	H32	1.095975
C14	H33	1.097339
C15	H34	1.082659
C16	C20	1.521216
C17	H36	1.092879
C17	H35	1.094243
C17	C21	1.521058
C18	H39	1.090980
C18	H38	1.090694
C18	H37	1.089602
C19	H40	1.090616
C19	H41	1.090876
C19	H42	1.091181
C20	H44	1.090213
C20	H43	1.089536
C21	H47	1.091124
C21	H45	1.091939
C21	H46	1.092162

Solvation input


CPCM Dielectric	-0.02651779Eh
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	-1329.00126229	Eh
Nuclear Repulsion	1960.99660231	Eh
Electronic Energy	-3289.99786459	Eh
One Electron Energy	-5713.57988721	Eh
Two Electron Energy	2423.58202262	Eh
Potential Energy	-2653.25156954	Eh
Kinetic Energy	1324.25030726	Eh
Virial Ratio	2.00358766
Dispersion correction	-0.026700013	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.69845	-18.83933	-1.14088
y	-17.31253	15.60021	-1.71232
z	-9.45971	8.30483	-1.15489
μ [Debye]			5.99746

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1329.00126229	Eh
Final Single Point Energy	-1329.0279623
CPCM Dielectric	-0.02651779	Eh
Nuclear Repulsion	1960.99660231	Eh
Dispersion correction	-0.026700013	Eh

Report data

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