butachlor_CONF574_octanol

Title:	butachlor_CONF574_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368717
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_CONF574_octanol
Cl	-1.392560	2.725029	2.620590
O	1.954904	-0.117653	-0.913595
O	0.564439	2.253402	0.562221
N	-0.286293	0.401504	-0.409176
C	-1.282583	-0.621328	-0.435298
C	-1.102502	-1.791027	0.313005
C	-2.419993	-0.430927	-1.231805
C	0.103703	-2.042893	1.177265
C	-2.636696	0.809387	-2.056789
C	0.756474	0.393644	-1.417449
C	-2.089001	-2.772119	0.247930
C	-3.378944	-1.437966	-1.269130
C	4.279991	0.022563	-0.404197
C	3.100489	0.703966	-1.063909
C	-3.216946	-2.601251	-0.535206
C	-0.287850	1.390027	0.521616
C	4.101615	-0.242971	1.086221
C	1.046227	-3.083187	0.577154
C	-2.284765	0.603907	-3.528112
C	-1.444799	1.342528	1.507463
C	5.346258	-0.848283	1.716700
H	-0.236901	-2.394825	2.154197
H	0.654329	-1.121357	1.361589
H	-2.064768	1.649643	-1.661907
H	-3.688354	1.095744	-1.983701
H	0.885431	1.404643	-1.814785
H	0.403157	-0.244493	-2.229760
H	-1.970185	-3.679277	0.829032
H	-4.267236	-1.301071	-1.874761
H	5.151430	0.666221	-0.558870
H	4.499822	-0.915163	-0.924920
H	2.930024	1.687304	-0.612010
H	3.318138	0.869269	-2.126243
H	-3.975519	-3.373157	-0.568129
H	3.847147	0.691929	1.595450
H	3.256606	-0.917067	1.246226
H	1.900625	-3.250696	1.234371
H	1.429676	-2.764755	-0.391791
H	0.546019	-4.042509	0.438566
H	-2.877876	-0.198665	-3.968968
H	-1.233086	0.348955	-3.661267
H	-2.479412	1.512238	-4.099736
H	-2.402797	1.364210	0.988957
H	-1.409036	0.429718	2.101815
H	5.613153	-1.792337	1.237354
H	5.198502	-1.051928	2.778138
H	6.205781	-0.181107	1.627163

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	1.775694
O2	C14	1.417751
O2	C10	1.396971
O3	C16	1.213862
N4	C16	1.357775
N4	C5	1.428097
N4	C10	1.450531
C5	C6	1.400208
C5	C7	1.401563
C6	C8	1.505095
C6	C11	1.392823
C7	C12	1.391081
C7	C9	1.505303
C8	C18	1.526662
C8	H23	1.089217
C8	H22	1.092824
C9	H25	1.092395
C9	H24	1.090442
C9	C19	1.526718
C10	H26	1.093903
C10	H27	1.091742
C11	C15	1.383748
C11	H28	1.083851
C12	C15	1.384962
C12	H29	1.083786
C13	C17	1.524360
C13	H30	1.094361
C13	C14	1.513524
C13	H31	1.094901
C14	H32	1.095548
C14	H33	1.096927
C15	H34	1.082754
C16	C20	1.520750
C17	H35	1.094580
C17	H36	1.092725
C17	C21	1.520869
C18	H37	1.090866
C18	H38	1.089627
C18	H39	1.090740
C19	H41	1.090302
C19	H42	1.090737
C19	H40	1.090989
C20	H44	1.089842
C20	H43	1.089531
C21	H46	1.090850
C21	H45	1.091899
C21	H47	1.091751

Solvation input


CPCM Dielectric	-0.02652951Eh
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	-1329.00146232	Eh
Nuclear Repulsion	1948.58496115	Eh
Electronic Energy	-3277.58642347	Eh
One Electron Energy	-5688.64111841	Eh
Two Electron Energy	2411.05469493	Eh
Potential Energy	-2653.26395148	Eh
Kinetic Energy	1324.26248916	Eh
Virial Ratio	2.00357858
Dispersion correction	-0.026221396	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.73590	-21.74600	-1.01010
y	-17.68372	16.06525	-1.61847
z	-12.97090	11.61152	-1.35939
μ [Debye]			5.95436

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1329.00146232	Eh
Final Single Point Energy	-1329.02768372
CPCM Dielectric	-0.02652951	Eh
Nuclear Repulsion	1948.58496115	Eh
Dispersion correction	-0.026221396	Eh

Report data

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