butachlor_CONF1484_water

Title:	butachlor_CONF1484_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368673
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_CONF1484_water
Cl	-3.494449	2.346609	2.088626
O	1.893253	0.602532	-0.424365
O	-0.620780	2.576578	1.979549
N	-0.130934	0.846634	0.613538
C	-0.558956	-0.324689	-0.085417
C	-0.552110	-1.555117	0.582381
C	-0.951320	-0.220462	-1.424925
C	-0.129068	-1.703243	2.018912
C	-0.970389	1.083489	-2.179553
C	1.300340	1.087746	0.736505
C	-0.936758	-2.691976	-0.121584
C	-1.340736	-1.381317	-2.087893
C	3.780463	-0.201772	-1.622963
C	3.299266	0.459690	-0.347440
C	-1.329004	-2.608573	-1.447129
C	-0.988958	1.639545	1.291697
C	3.258846	-1.620879	-1.845277
C	1.263856	-2.314200	2.151207
C	0.001247	1.104258	-3.355933
C	-2.455431	1.272664	1.130578
C	3.810730	-2.636998	-0.855985
H	-0.848286	-2.348592	2.527967
H	-0.158475	-0.745506	2.539259
H	-0.750261	1.920588	-1.518104
H	-1.983251	1.251100	-2.554844
H	1.697602	0.579777	1.626005
H	1.470934	2.161703	0.857140
H	-0.938438	-3.650630	0.383745
H	-1.658766	-1.319511	-3.121821
H	4.873746	-0.214107	-1.597028
H	3.504709	0.431386	-2.471597
H	3.570701	-0.136404	0.533509
H	3.777990	1.439690	-0.229260
H	-1.635742	-3.500023	-1.978884
H	2.165299	-1.630525	-1.814564
H	3.528235	-1.931117	-2.857513
H	1.305953	-3.304722	1.696783
H	1.542163	-2.416942	3.200412
H	2.019509	-1.694580	1.667264
H	-0.075971	2.048143	-3.896069
H	-0.205874	0.302796	-4.065417
H	1.032947	0.995436	-3.021992
H	-2.763620	1.350396	0.088464
H	-2.636797	0.249629	1.458080
H	4.899721	-2.690283	-0.913716
H	3.421655	-3.635554	-1.059144
H	3.548707	-2.395079	0.174650

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	1.775041
O2	C14	1.415342
O2	C10	1.390898
O3	C16	1.219314
N4	C16	1.350856
N4	C5	1.429594
N4	C10	1.456640
C5	C7	1.399677
C5	C6	1.399984
C6	C8	1.504835
C6	C11	1.391391
C7	C9	1.506690
C7	C12	1.392392
C8	H23	1.090360
C8	H22	1.092194
C8	C18	1.526764
C9	H24	1.089360
C9	H25	1.093081
C9	C19	1.525902
C10	H26	1.098663
C10	H27	1.094093
C11	C15	1.384876
C11	H28	1.083687
C12	C15	1.384512
C12	H29	1.083499
C13	H30	1.093660
C13	C14	1.515269
C13	H31	1.094125
C13	C17	1.528193
C14	H33	1.097061
C14	H32	1.097760
C15	H34	1.082375
C16	C20	1.520232
C17	C21	1.521766
C17	H35	1.094021
C17	H36	1.092447
C18	H38	1.090340
C18	H37	1.090599
C18	H39	1.090478
C19	H40	1.090242
C19	H42	1.089846
C19	H41	1.090233
C20	H44	1.089381
C20	H43	1.089506
C21	H47	1.090591
C21	H46	1.090764
C21	H45	1.091821

Solvation input


CPCM Dielectric	-0.03405205Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1328.98538180	Eh
Nuclear Repulsion	1989.53384867	Eh
Electronic Energy	-3318.51923048	Eh
One Electron Energy	-5770.27223439	Eh
Two Electron Energy	2451.75300391	Eh
Potential Energy	-2653.25150964	Eh
Kinetic Energy	1324.26612784	Eh
Virial Ratio	2.00356367
Dispersion correction	-0.028535912	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.51487	-30.43142	1.08345
y	-20.77076	18.55295	-2.21781
z	-16.49031	15.21694	-1.27337
μ [Debye]			7.05963

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.9853818	Eh
Final Single Point Energy	-1329.01391772
CPCM Dielectric	-0.03405205	Eh
Nuclear Repulsion	1989.53384867	Eh
Dispersion correction	-0.028535912	Eh

Report data

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