butachlor_CONF55_octanol

Title:	butachlor_CONF55_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368720
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_CONF55_octanol
Cl	-1.446151	1.532848	2.727599
O	2.023168	-0.080773	-0.642179
O	0.231760	2.739224	0.276381
N	-0.244841	0.665940	-0.502191
C	-1.159449	-0.428311	-0.608341
C	-1.130749	-1.468894	0.325927
C	-2.061825	-0.433176	-1.682098
C	-0.135374	-1.557357	1.452044
C	-2.121308	0.670253	-2.706623
C	0.985198	0.589127	-1.280426
C	-2.062210	-2.497460	0.189652
C	-2.963569	-1.485909	-1.785667
C	3.953113	-0.120247	0.768781
C	2.726615	0.657963	0.342837
C	-2.973023	-2.508226	-0.850560
C	-0.520385	1.783110	0.218277
C	4.952512	-0.386109	-0.350931
C	0.857793	-2.699002	1.249412
C	-3.209320	1.697519	-2.407293
C	-1.823073	1.816600	0.998509
C	6.220510	-1.056349	0.155262
H	-0.676432	-1.719613	2.387139
H	0.404630	-0.621437	1.577427
H	-2.320960	0.221703	-3.682279
H	-1.162925	1.181482	-2.801570
H	1.278568	1.601320	-1.571319
H	0.765379	0.021174	-2.183948
H	-2.067802	-3.302830	0.914939
H	-3.667765	-1.501312	-2.609499
H	3.648581	-1.064707	1.232020
H	4.437685	0.461117	1.559443
H	2.094689	0.845977	1.218215
H	3.022697	1.634774	-0.062007
H	-3.688012	-3.316543	-0.937368
H	4.495328	-1.012262	-1.120844
H	5.209599	0.559910	-0.838153
H	0.355990	-3.667252	1.223820
H	1.580922	-2.726704	2.065943
H	1.409772	-2.587303	0.316806
H	-4.190333	1.227000	-2.327935
H	-3.260993	2.441697	-3.203190
H	-3.021732	2.231542	-1.475019
H	-2.252519	2.813003	0.917838
H	-2.563990	1.082592	0.699827
H	6.731629	-0.435413	0.893947
H	6.924212	-1.245591	-0.656738
H	6.002284	-2.015653	0.629223

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	1.792300
O2	C10	1.390506
O2	C14	1.418036
O3	C16	1.217888
N4	C16	1.357596
N4	C5	1.430091
N4	C10	1.457582
C5	C6	1.398747
C5	C7	1.402591
C6	C8	1.505569
C6	C11	1.394324
C7	C12	1.390006
C7	C9	1.506899
C8	C18	1.526694
C8	H23	1.087783
C8	H22	1.092462
C9	C19	1.525990
C9	H25	1.090352
C9	H24	1.092228
C10	H26	1.093261
C10	H27	1.089607
C11	C15	1.382656
C11	H28	1.083833
C12	C15	1.385513
C12	H29	1.083895
C13	C17	1.524216
C13	C14	1.513716
C13	H31	1.094505
C13	H30	1.095141
C14	H33	1.098054
C14	H32	1.095886
C15	H34	1.082645
C16	C20	1.518842
C17	H36	1.094729
C17	H35	1.092635
C17	C21	1.520944
C18	H38	1.091057
C18	H37	1.090857
C18	H39	1.089455
C19	H42	1.090644
C19	H41	1.090836
C19	H40	1.090904
C20	H43	1.088003
C20	H44	1.084867
C21	H45	1.091998
C21	H47	1.092028
C21	H46	1.091033

Solvation input


CPCM Dielectric	-0.02424694Eh
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	-1329.00160130	Eh
Nuclear Repulsion	1967.41514413	Eh
Electronic Energy	-3296.41674543	Eh
One Electron Energy	-5726.18140652	Eh
Two Electron Energy	2429.76466109	Eh
Potential Energy	-2653.25666970	Eh
Kinetic Energy	1324.25506840	Eh
Virial Ratio	2.00358430
Dispersion correction	-0.027444685	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.59414	-21.66540	-1.07126
y	-10.95315	10.00186	-0.95129
z	-11.32898	10.20888	-1.12010
μ [Debye]			4.62242

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1329.0016013	Eh
Final Single Point Energy	-1329.02904598
CPCM Dielectric	-0.02424694	Eh
Nuclear Repulsion	1967.41514413	Eh
Dispersion correction	-0.027444685	Eh

Report data

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