butachlor_CONF277_octanol

Title:	butachlor_CONF277_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368747
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_CONF277_octanol
Cl	-1.199827	1.586298	2.760006
O	2.041704	-0.853363	-0.444241
O	0.724766	2.326984	0.394215
N	-0.016329	0.348088	-0.425311
C	-1.071154	-0.598385	-0.619746
C	-1.256635	-1.650614	0.286138
C	-1.862558	-0.469258	-1.769240
C	-0.415659	-1.817219	1.527188
C	-1.705701	0.668288	-2.744339
C	1.237250	0.064365	-1.115323
C	-2.263521	-2.575044	0.012181
C	-2.856281	-1.414408	-2.000050
C	3.939338	0.548036	0.279070
C	2.782573	-0.358833	0.663215
C	-3.055682	-2.462029	-1.117213
C	-0.158616	1.493954	0.286046
C	4.946518	-0.096033	-0.665006
C	-1.212332	-2.171654	2.777953
C	-2.691548	1.804061	-2.485030
C	-1.481924	1.722441	0.995256
C	6.126218	0.814457	-0.970642
H	0.148822	-0.908668	1.724495
H	0.331357	-2.595470	1.345602
H	-1.870367	0.283804	-3.753233
H	-0.690984	1.066736	-2.735221
H	1.745527	1.008810	-1.317123
H	0.992369	-0.395392	-2.072554
H	-2.428417	-3.402337	0.690603
H	-3.476654	-1.326505	-2.884338
H	4.439199	0.828688	1.211976
H	3.568935	1.485239	-0.147999
H	3.166651	-1.248040	1.168822
H	2.130659	0.149491	1.382142
H	-3.829521	-3.194117	-1.310412
H	5.310446	-1.029017	-0.222828
H	4.456621	-0.375083	-1.601538
H	-2.002670	-1.444923	2.967606
H	-0.554661	-2.177965	3.647987
H	-1.671486	-3.158334	2.718160
H	-3.723465	1.452129	-2.521832
H	-2.581110	2.586048	-3.237510
H	-2.534690	2.265421	-1.509476
H	-1.816443	2.738791	0.796441
H	-2.274842	1.029520	0.735061
H	6.665484	1.088771	-0.061621
H	5.801551	1.739854	-1.450751
H	6.839083	0.332340	-1.641386

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	1.792333
O2	C10	1.392739
O2	C14	1.421234
O3	C16	1.219017
N4	C16	1.356202
N4	C10	1.458793
N4	C5	1.430480
C5	C7	1.401546
C5	C6	1.400791
C6	C11	1.394074
C6	C8	1.508378
C7	C9	1.506464
C7	C12	1.390707
C8	H23	1.093929
C8	H22	1.087674
C8	C18	1.524705
C9	C19	1.526144
C9	H24	1.092158
C9	H25	1.090181
C10	H27	1.089786
C10	H26	1.091350
C11	H28	1.082525
C11	C15	1.384132
C12	C15	1.384439
C12	H29	1.083769
C13	H31	1.094503
C13	H30	1.094961
C13	C14	1.519238
C13	C17	1.523324
C14	H33	1.095555
C14	H32	1.092631
C15	H34	1.082638
C16	C20	1.518660
C17	H35	1.094726
C17	H36	1.093142
C17	C21	1.521216
C18	H38	1.090656
C18	H39	1.089924
C18	H37	1.090294
C19	H42	1.090488
C19	H41	1.090837
C19	H40	1.090900
C20	H43	1.088300
C20	H44	1.084693
C21	H46	1.091913
C21	H47	1.091105
C21	H45	1.091959

Solvation input


CPCM Dielectric	-0.02515452Eh
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	-1328.99933858	Eh
Nuclear Repulsion	1967.92738404	Eh
Electronic Energy	-3296.92672262	Eh
One Electron Energy	-5727.16210562	Eh
Two Electron Energy	2430.23538300	Eh
Potential Energy	-2653.23970391	Eh
Kinetic Energy	1324.24036534	Eh
Virial Ratio	2.00359374
Dispersion correction	-0.027303921	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.36851	-17.46677	-1.09827
y	-5.36091	4.51164	-0.84927
z	-11.50627	10.35668	-1.14959
μ [Debye]			4.58159

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.99933858	Eh
Final Single Point Energy	-1329.0266425
CPCM Dielectric	-0.02515452	Eh
Nuclear Repulsion	1967.92738404	Eh
Dispersion correction	-0.027303921	Eh

Report data

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