butachlor_CONF1473_water

Title:	butachlor_CONF1473_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368675
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_CONF1473_water
Cl	-3.438041	2.384101	2.154093
O	1.854061	0.449805	-0.477210
O	-0.566706	2.588196	1.916779
N	-0.152894	0.846843	0.549241
C	-0.611372	-0.333363	-0.112462
C	-0.575921	-1.554321	0.571025
C	-1.072643	-0.244511	-1.429985
C	-0.065839	-1.685119	1.980422
C	-1.115065	1.048188	-2.201000
C	1.278472	1.132597	0.586265
C	-1.007629	-2.697182	-0.094459
C	-1.504765	-1.410752	-2.055996
C	3.761176	-0.260722	-1.705283
C	3.267782	0.524703	-0.507339
C	-1.469620	-2.628751	-1.398714
C	-0.974725	1.639388	1.266901
C	3.427999	-1.751032	-1.674795
C	1.362975	-2.220937	2.030995
C	-0.106808	1.086206	-3.345870
C	-2.445679	1.262164	1.201050
C	4.175659	-2.522426	-0.596899
H	-0.720480	-2.369012	2.524697
H	-0.115024	-0.731346	2.507069
H	-0.945207	1.901583	-1.545011
H	-2.120000	1.172725	-2.611574
H	1.706317	0.809899	1.546611
H	1.428923	2.214264	0.494032
H	-0.988282	-3.648717	0.423697
H	-1.873961	-1.358935	-3.073439
H	4.845463	-0.129556	-1.762047
H	3.352232	0.192777	-2.612967
H	3.686591	0.129952	0.427418
H	3.591392	1.569986	-0.586633
H	-1.811750	-3.524866	-1.900115
H	2.350588	-1.892726	-1.553582
H	3.674131	-2.178705	-2.649655
H	1.438511	-3.195435	1.546561
H	1.694983	-2.335901	3.063257
H	2.060131	-1.548073	1.532212
H	0.916602	1.019701	-2.977880
H	-0.199906	2.018139	-3.904386
H	-0.263701	0.265425	-4.046433
H	-2.809872	1.282538	0.174736
H	-2.603291	0.257132	1.591572
H	3.972627	-2.140317	0.404392
H	5.254721	-2.468101	-0.753774
H	3.896331	-3.576808	-0.602000

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	1.775335
O2	C14	1.416024
O2	C10	1.388700
O3	C16	1.220269
N4	C16	1.348544
N4	C5	1.428614
N4	C10	1.460080
C5	C6	1.399696
C5	C7	1.398761
C6	C11	1.391176
C6	C8	1.504557
C7	C12	1.392385
C7	C9	1.505767
C8	C18	1.526816
C8	H22	1.092016
C8	H23	1.090623
C9	C19	1.526026
C9	H24	1.089705
C9	H25	1.092692
C10	H26	1.099750
C10	H27	1.095968
C11	H28	1.083641
C11	C15	1.385352
C12	C15	1.384477
C12	H29	1.083596
C13	C14	1.515058
C13	H30	1.093666
C13	H31	1.093978
C13	C17	1.527403
C14	H32	1.097725
C14	H33	1.097100
C15	H34	1.082348
C16	C20	1.519980
C17	C21	1.521809
C17	H36	1.092629
C17	H35	1.093428
C18	H39	1.089751
C18	H37	1.090884
C18	H38	1.090418
C19	H40	1.089591
C19	H41	1.090462
C19	H42	1.090452
C20	H44	1.089696
C20	H43	1.089207
C21	H45	1.090785
C21	H46	1.091758
C21	H47	1.090766

Solvation input


CPCM Dielectric	-0.03385626Eh
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	-1328.98553375	Eh
Nuclear Repulsion	1984.71731802	Eh
Electronic Energy	-3313.70285177	Eh
One Electron Energy	-5760.68274563	Eh
Two Electron Energy	2446.97989386	Eh
Potential Energy	-2653.25277192	Eh
Kinetic Energy	1324.26723817	Eh
Virial Ratio	2.00356295
Dispersion correction	-0.028271774	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.07095	-31.03367	1.03729
y	-20.21691	18.14269	-2.07423
z	-16.52476	15.14028	-1.38448
μ [Debye]			6.86529

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.98553375	Eh
Final Single Point Energy	-1329.01380552
CPCM Dielectric	-0.03385626	Eh
Nuclear Repulsion	1984.71731802	Eh
Dispersion correction	-0.028271774	Eh

Report data

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