butachlor_CONF297_water

Title:	butachlor_CONF297_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368660
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_CONF297_water
Cl	-2.692685	2.387406	1.104990
O	2.166831	-0.182241	-0.639380
O	0.641677	2.423852	1.166259
N	-0.004841	0.594356	-0.007813
C	-0.979303	-0.427148	-0.246260
C	-0.917120	-1.628155	0.481124
C	-1.961544	-0.202750	-1.215357
C	0.169298	-1.867109	1.502209
C	-2.027428	1.042343	-2.061260
C	1.116047	0.688193	-0.932460
C	-1.891814	-2.588109	0.235249
C	-2.916783	-1.196010	-1.428501
C	4.143923	-0.774951	0.562489
C	2.983295	0.192778	0.460732
C	-2.887111	-2.373651	-0.708012
C	-0.152394	1.514887	0.976172
C	5.085559	-0.796985	-0.638851
C	-0.013881	-3.091924	2.383498
C	-1.706101	0.763780	-3.527889
C	-1.386438	1.415483	1.853419
C	5.814223	0.518159	-0.870919
H	0.271144	-0.989337	2.145201
H	1.124657	-1.954017	0.979888
H	-1.358036	1.814829	-1.684446
H	-3.035523	1.456806	-1.992708
H	1.451462	1.727263	-0.971960
H	0.758899	0.405680	-1.921377
H	-1.884463	-3.519904	0.783909
H	-3.694511	-1.033829	-2.165401
H	3.752775	-1.780688	0.744540
H	4.709713	-0.504754	1.459261
H	2.413140	0.163703	1.395883
H	3.338032	1.222705	0.330310
H	-3.640481	-3.132178	-0.877054
H	5.821703	-1.588848	-0.478776
H	4.538551	-1.080056	-1.541787
H	0.003004	-4.019964	1.811332
H	-0.949286	-3.058491	2.943379
H	0.800083	-3.144727	3.106379
H	-0.703794	0.351287	-3.650876
H	-1.759570	1.683907	-4.110829
H	-2.410575	0.055950	-3.966114
H	-1.764590	0.408106	1.998214
H	-1.161665	1.855972	2.821180
H	5.130230	1.328582	-1.126664
H	6.530863	0.432360	-1.688587
H	6.367732	0.824207	0.019199

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	1.791944
O2	C14	1.420387
O2	C10	1.395600
O3	C16	1.221843
N4	C10	1.456079
N4	C16	1.355498
N4	C5	1.431748
C5	C6	1.405479
C5	C7	1.397963
C6	C11	1.389962
C6	C8	1.509973
C7	C12	1.394445
C7	C9	1.506701
C8	H23	1.092283
C8	H22	1.092838
C8	C18	1.519999
C9	H24	1.089408
C9	H25	1.092124
C9	C19	1.527039
C10	H26	1.092579
C10	H27	1.088726
C11	H28	1.081353
C11	C15	1.387930
C12	C15	1.380878
C12	H29	1.083598
C13	H30	1.094370
C13	C17	1.526559
C13	H31	1.094223
C13	C14	1.514566
C14	H33	1.097086
C14	H32	1.095641
C15	H34	1.082361
C16	C20	1.517336
C17	H36	1.092996
C17	H35	1.092968
C17	C21	1.521319
C18	H38	1.090673
C18	H37	1.090375
C18	H39	1.089900
C19	H42	1.090572
C19	H41	1.090556
C19	H40	1.090823
C20	H44	1.086791
C20	H43	1.085713
C21	H47	1.091947
C21	H45	1.090888
C21	H46	1.090649

Solvation input


CPCM Dielectric	-0.02976145Eh
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	-1328.98868455	Eh
Nuclear Repulsion	1963.28831018	Eh
Electronic Energy	-3292.27699472	Eh
One Electron Energy	-5717.85172001	Eh
Two Electron Energy	2425.57472529	Eh
Potential Energy	-2653.22888826	Eh
Kinetic Energy	1324.24020371	Eh
Virial Ratio	2.00358582
Dispersion correction	-0.026581310	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.48920	-26.81711	-0.32791
y	-15.29830	13.69822	-1.60008
z	-7.03729	7.04399	0.00670
μ [Debye]			4.15164

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1328.98868455	Eh
Final Single Point Energy	-1329.01526586
CPCM Dielectric	-0.02976145	Eh
Nuclear Repulsion	1963.28831018	Eh
Dispersion correction	-0.026581310	Eh

Report data

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