butachlor_CONF320_octanol

Title:	butachlor_CONF320_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368742
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_CONF320_octanol
Cl	-2.095671	3.098405	2.012406
O	2.084128	-0.350615	-0.293268
O	0.417220	1.700941	1.983634
N	-0.094537	-0.060203	0.650359
C	-1.098263	-0.790880	-0.058730
C	-1.813533	-1.783614	0.627780
C	-1.355503	-0.508126	-1.405948
C	-1.561670	-2.127572	2.072891
C	-0.611448	0.539183	-2.191076
C	1.229058	-0.654148	0.763210
C	-2.803739	-2.480033	-0.057254
C	-2.358308	-1.228278	-2.051200
C	3.665522	1.082668	-1.381035
C	2.658743	0.945680	-0.259588
C	-3.078701	-2.204497	-1.386164
C	-0.390945	1.090375	1.315459
C	4.846586	0.123843	-1.299733
C	-0.888074	-3.487014	2.243931
C	0.287572	-0.066927	-3.265605
C	-1.829115	1.563846	1.159833
C	5.862877	0.371541	-2.404053
H	-2.519458	-2.139494	2.599263
H	-0.958047	-1.363589	2.562758
H	-0.018810	1.174430	-1.534314
H	-1.340439	1.197571	-2.670830
H	1.104545	-1.736334	0.753920
H	1.661661	-0.367028	1.725594
H	-3.375967	-3.239015	0.463804
H	-2.581804	-1.010008	-3.089094
H	4.032076	2.113632	-1.351999
H	3.158343	0.971589	-2.345417
H	3.147949	1.112748	0.709728
H	1.889541	1.718219	-0.371835
H	-3.862262	-2.745863	-1.901236
H	5.332640	0.230655	-0.324703
H	4.496340	-0.909918	-1.354915
H	-1.498130	-4.291376	1.830524
H	-0.727898	-3.705527	3.300566
H	0.082684	-3.520568	1.747773
H	0.808489	0.716711	-3.817353
H	-0.288649	-0.647413	-3.987389
H	1.037618	-0.727738	-2.832458
H	-2.081664	1.717921	0.111661
H	-2.525862	0.829280	1.563741
H	6.705046	-0.319061	-2.335827
H	6.265871	1.385376	-2.355559
H	5.415866	0.244518	-3.392297

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	1.775614
O2	C10	1.392632
O2	C14	1.418343
O3	C16	1.213416
N4	C10	1.455132
N4	C5	1.429742
N4	C16	1.361633
C5	C7	1.400399
C5	C6	1.403007
C6	C11	1.390963
C6	C8	1.506681
C7	C12	1.393050
C7	C9	1.505623
C8	H23	1.089954
C8	H22	1.092963
C8	C18	1.526784
C9	H25	1.093191
C9	H24	1.089080
C9	C19	1.526505
C10	H27	1.093511
C10	H26	1.089365
C11	C15	1.384748
C11	H28	1.083974
C12	H29	1.083889
C12	C15	1.383562
C13	C14	1.513279
C13	H30	1.094574
C13	H31	1.095263
C13	C17	1.523439
C14	H32	1.098548
C14	H33	1.095941
C15	H34	1.082748
C16	C20	1.522080
C17	H35	1.094688
C17	H36	1.092877
C17	C21	1.521093
C18	H37	1.090904
C18	H38	1.090817
C18	H39	1.090720
C19	H42	1.089429
C19	H40	1.090811
C19	H41	1.090856
C20	H43	1.089121
C20	H44	1.090039
C21	H47	1.092053
C21	H46	1.092070
C21	H45	1.091254

Solvation input


CPCM Dielectric	-0.02647029Eh
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	-1329.00376463	Eh
Nuclear Repulsion	1938.07061264	Eh
Electronic Energy	-3267.07437727	Eh
One Electron Energy	-5667.13403543	Eh
Two Electron Energy	2400.05965816	Eh
Potential Energy	-2653.24874670	Eh
Kinetic Energy	1324.24498206	Eh
Virial Ratio	2.00359358
Dispersion correction	-0.026160405	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.98061	-25.77556	-0.79496
y	-16.75366	15.11514	-1.63852
z	-17.96554	16.90721	-1.05833
μ [Debye]			5.35394

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1329.00376463	Eh
Final Single Point Energy	-1329.02992504
CPCM Dielectric	-0.02647029	Eh
Nuclear Repulsion	1938.07061264	Eh
Dispersion correction	-0.026160405	Eh

Report data

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