butachlor_CONF333_octanol

Title:	butachlor_CONF333_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368740
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_CONF333_octanol
Cl	-0.720262	1.482727	2.711864
O	1.896260	-0.170628	-1.352891
O	0.360051	2.688514	-0.008893
N	-0.264902	0.638019	-0.744333
C	-1.187144	-0.455068	-0.730969
C	-0.961704	-1.561877	0.097635
C	-2.276340	-0.405475	-1.611880
C	0.220317	-1.652261	1.030368
C	-2.552508	0.775624	-2.504687
C	0.793594	0.582481	-1.745813
C	-1.868301	-2.618700	0.031857
C	-3.155759	-1.482041	-1.640689
C	3.942535	-0.458170	-0.157750
C	2.779704	0.468462	-0.446209
C	-2.954140	-2.582291	-0.825457
C	-0.381195	1.724649	0.060729
C	4.924382	0.158914	0.830703
C	-0.105404	-2.222820	2.405199
C	-3.562310	1.749143	-1.901401
C	-1.483489	1.710196	1.104929
C	6.081947	-0.769311	1.165639
H	0.669296	-0.670758	1.164236
H	0.991178	-2.270190	0.560502
H	-2.947344	0.404001	-3.452658
H	-1.636231	1.313987	-2.748948
H	1.073681	1.603328	-2.018128
H	0.387316	0.091126	-2.629422
H	-1.720397	-3.490742	0.655931
H	-4.002770	-1.456889	-2.316501
H	4.460978	-0.700924	-1.090552
H	3.561186	-1.400809	0.248230
H	2.272553	0.715757	0.493501
H	3.141522	1.411670	-0.876679
H	-3.642697	-3.417157	-0.860715
H	5.315011	1.095909	0.422438
H	4.395721	0.425380	1.750920
H	0.773046	-2.164206	3.048485
H	-0.402229	-3.270817	2.365268
H	-0.906872	-1.665037	2.890177
H	-4.503126	1.250209	-1.665366
H	-3.780604	2.555522	-2.602448
H	-3.191794	2.206416	-0.983880
H	-1.973233	2.681735	1.113687
H	-2.231393	0.933735	0.982844
H	6.652943	-1.033595	0.273387
H	5.728946	-1.698538	1.617209
H	6.772570	-0.305081	1.871127

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	1.793460
O2	C14	1.418091
O2	C10	1.391917
O3	C16	1.217920
N4	C10	1.458239
N4	C16	1.357355
N4	C5	1.430227
C5	C6	1.400869
C5	C7	1.401717
C6	C11	1.393958
C6	C8	1.508421
C7	C12	1.390396
C7	C9	1.506110
C8	H22	1.087590
C8	C18	1.523743
C8	H23	1.094000
C9	H24	1.092084
C9	C19	1.526890
C9	H25	1.090441
C10	H26	1.093038
C10	H27	1.089613
C11	H28	1.082498
C11	C15	1.383965
C12	C15	1.384126
C12	H29	1.083874
C13	H30	1.094455
C13	H31	1.094904
C13	C14	1.514606
C13	C17	1.523764
C14	H32	1.096089
C14	H33	1.098116
C15	H34	1.082753
C16	C20	1.518425
C17	H36	1.094206
C17	H35	1.094180
C17	C21	1.521098
C18	H37	1.090379
C18	H39	1.090264
C18	H38	1.089953
C19	H42	1.090058
C19	H41	1.090581
C19	H40	1.090771
C20	H43	1.088032
C20	H44	1.084969
C21	H47	1.090955
C21	H46	1.091782
C21	H45	1.091786

Solvation input


CPCM Dielectric	-0.02513877Eh
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	-1329.00097689	Eh
Nuclear Repulsion	1965.37675394	Eh
Electronic Energy	-3294.37773083	Eh
One Electron Energy	-5721.96603332	Eh
Two Electron Energy	2427.58830249	Eh
Potential Energy	-2653.24763409	Eh
Kinetic Energy	1324.24665720	Eh
Virial Ratio	2.00359021
Dispersion correction	-0.026970359	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.21914	-16.44735	-1.22820
y	-9.14668	8.17558	-0.97109
z	-5.63873	4.79342	-0.84531
μ [Debye]			4.52272

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1329.00097689	Eh
Final Single Point Energy	-1329.02794725
CPCM Dielectric	-0.02513877	Eh
Nuclear Repulsion	1965.37675394	Eh
Dispersion correction	-0.026970359	Eh

Report data

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