butachlor_CONF479_water

Title:	butachlor_CONF479_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368637
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_CONF479_water
Cl	-2.324975	1.668294	2.005606
O	2.253260	-1.070896	-0.077799
O	1.079694	1.728470	1.749546
N	0.226409	-0.088102	0.694834
C	-0.835998	-0.713961	-0.027966
C	-1.727981	-1.528917	0.686994
C	-0.922400	-0.563440	-1.417187
C	-1.595137	-1.735090	2.175618
C	0.028013	0.296860	-2.212283
C	1.375630	-0.928144	1.000238
C	-2.726582	-2.186185	-0.023676
C	-1.938191	-1.244185	-2.085544
C	4.004149	-0.247882	-1.478783
C	3.122099	0.034379	-0.281347
C	-2.830014	-2.047430	-1.398411
C	0.181119	1.200159	1.113217
C	5.055070	0.837126	-1.696226
C	-2.914639	-1.880768	2.921111
C	-0.670469	1.287787	-3.137782
C	-1.065119	1.997974	0.776595
C	4.476702	2.221241	-1.961354
H	-1.034236	-0.913585	2.619242
H	-0.987391	-2.629383	2.348344
H	0.677656	-0.353125	-2.805156
H	0.688552	0.853752	-1.550967
H	1.009770	-1.927303	1.233375
H	1.878313	-0.533463	1.885990
H	-3.430494	-2.821767	0.497383
H	-2.025866	-1.151149	-3.160750
H	3.382156	-0.339862	-2.375206
H	4.504740	-1.209756	-1.338304
H	3.736131	0.196136	0.614942
H	2.548670	0.950892	-0.450781
H	-3.609215	-2.572126	-1.936041
H	5.718471	0.878887	-0.827465
H	5.682451	0.543784	-2.540724
H	-3.454182	-2.786629	2.646353
H	-3.571094	-1.030239	2.736184
H	-2.730365	-1.931709	3.994198
H	-1.321056	1.961325	-2.577912
H	-1.276708	0.792944	-3.896112
H	0.067866	1.897265	-3.659411
H	-0.826313	3.056802	0.828986
H	-1.485137	1.776406	-0.200247
H	5.264326	2.931370	-2.215623
H	3.951826	2.621718	-1.093047
H	3.769236	2.201963	-2.792969

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	1.790641
O2	C10	1.397418
O2	C14	1.420544
O3	C16	1.221255
N4	C10	1.455902
N4	C16	1.355253
N4	C5	1.429282
C5	C7	1.400020
C5	C6	1.403907
C6	C8	1.508694
C6	C11	1.390776
C7	C9	1.508502
C7	C12	1.393537
C8	H23	1.094965
C8	C18	1.522520
C8	H22	1.089166
C9	H24	1.093625
C9	H25	1.088016
C9	C19	1.525242
C10	H27	1.092255
C10	H26	1.089277
C11	C15	1.385586
C11	H28	1.082109
C12	H29	1.082779
C12	C15	1.383005
C13	H30	1.094947
C13	H31	1.093402
C13	C14	1.513782
C13	C17	1.526093
C14	H32	1.098424
C14	H33	1.094315
C15	H34	1.082361
C16	C20	1.517542
C17	H36	1.092169
C17	C21	1.523344
C17	H35	1.093888
C18	H39	1.089985
C18	H37	1.089579
C18	H38	1.090198
C19	H41	1.089706
C19	H40	1.091041
C19	H42	1.090275
C20	H43	1.086688
C20	H44	1.086153
C21	H45	1.090545
C21	H47	1.092000
C21	H46	1.090795

Solvation input


CPCM Dielectric	-0.03042455Eh
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	-1328.98730991	Eh
Nuclear Repulsion	1977.72890523	Eh
Electronic Energy	-3306.71621514	Eh
One Electron Energy	-5746.72080726	Eh
Two Electron Energy	2440.00459212	Eh
Potential Energy	-2653.24331286	Eh
Kinetic Energy	1324.25600295	Eh
Virial Ratio	2.00357280
Dispersion correction	-0.027169293	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.97833	-19.34039	-0.36206
y	-2.27191	1.67452	-0.59739
z	-16.46528	15.13198	-1.33330
μ [Debye]			3.82594

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.98730991	Eh
Final Single Point Energy	-1329.0144792
CPCM Dielectric	-0.03042455	Eh
Nuclear Repulsion	1977.72890523	Eh
Dispersion correction	-0.027169293	Eh

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