oxpoconazole_CONF216_water

Title:	oxpoconazole_CONF216_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211912
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF216_water
Cl	-4.885209	1.532759	-2.523016
O	2.040269	1.537367	-0.239909
O	1.772132	-1.630285	2.416015
N	1.894950	-0.636353	0.376678
N	1.704663	-2.963402	0.582570
N	2.231745	-5.053395	0.139622
C	1.824736	0.756518	0.913975
C	2.222738	-0.615408	-1.074033
C	2.824106	0.786151	-1.134942
C	0.417313	1.051125	1.425277
C	2.917970	1.050661	1.936260
C	3.259723	-1.635419	-1.519029
C	0.976484	-0.679466	-1.952672
C	0.168341	2.507146	1.798097
C	1.796121	-1.679718	1.201168
C	-1.299785	2.756211	2.160811
C	-2.231921	2.467587	1.017348
C	0.655472	-3.479140	-0.137879
C	2.615899	-3.957644	0.730956
C	-3.033441	1.330106	1.003686
C	-2.275170	3.312831	-0.089848
C	1.004988	-4.767490	-0.399611
C	-3.852719	1.033680	-0.077145
C	-3.086260	3.036149	-1.179207
C	-3.869370	1.892087	-1.162929
H	3.881337	0.773631	-0.842441
H	2.749169	1.226033	-2.128603
H	0.210373	0.420756	2.292284
H	-0.285034	0.751682	0.642975
H	3.897133	0.720857	1.585478
H	2.724865	0.579635	2.896052
H	2.971818	2.127401	2.099590
H	4.086451	-1.716896	-0.813353
H	3.674980	-1.299381	-2.470830
H	2.842532	-2.625174	-1.694535
H	1.259056	-0.507921	-2.991882
H	0.491641	-1.651842	-1.909194
H	0.242980	0.078607	-1.677923
H	0.785011	2.794421	2.652781
H	0.447890	3.167470	0.973667
H	-1.410990	3.797172	2.472718
H	-1.571778	2.141292	3.022025
H	-0.239295	-2.918454	-0.345881
H	3.543375	-3.810374	1.262331
H	-3.020892	0.652818	1.849093
H	-1.664507	4.207804	-0.109546
H	0.431069	-5.504663	-0.937872
H	-4.465025	0.142153	-0.067268
H	-3.105227	3.705967	-2.028242

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	C25	1.735189
O2	C7	1.409833
O2	C9	1.407057
O3	C15	1.216089
N4	C7	1.494559
N4	C8	1.487429
N4	C15	1.333477
N5	C15	1.427891
N5	C18	1.373257
N5	C19	1.356793
N6	C22	1.370199
N6	C19	1.303043
C7	C10	1.526127
C7	C11	1.525368
C8	C9	1.526342
C8	C13	1.526191
C8	C12	1.521112
C9	H26	1.097019
C9	H27	1.089254
C10	C14	1.523476
C10	H29	1.093139
C10	H28	1.091737
C11	H30	1.091137
C11	H32	1.090388
C11	H31	1.086442
C12	H34	1.091460
C12	H33	1.089998
C12	H35	1.088332
C13	H36	1.090519
C13	H38	1.090041
C13	H37	1.087418
C14	C16	1.532641
C14	H40	1.092639
C14	H39	1.092380
C16	C17	1.503226
C16	H42	1.092609
C16	H41	1.092361
C17	C21	1.393625
C17	C20	1.391576
C18	C22	1.360335
C18	H43	1.076216
C19	H44	1.079009
C20	C23	1.388265
C20	H45	1.083323
C21	C24	1.386046
C21	H46	1.083639
C22	H47	1.078208
C23	C25	1.384221
C23	H48	1.081590
C24	C25	1.386508
C24	H49	1.081608

Solvation input


CPCM Dielectric	-0.03729264Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
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	-1513.51136975	Eh
Nuclear Repulsion	2422.68059928	Eh
Electronic Energy	-3936.19196903	Eh
One Electron Energy	-6882.24278336	Eh
Two Electron Energy	2946.05081434	Eh
Potential Energy	-3021.67227041	Eh
Kinetic Energy	1508.16090066	Eh
Virial Ratio	2.00354768
Dispersion correction	-0.028833253	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.94854	-23.16904	0.77949
y	4.63911	-2.53795	2.10116
z	6.56875	-7.40469	-0.83593
μ [Debye]			6.07977

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51136975	Eh
Final Single Point Energy	-1513.540203
CPCM Dielectric	-0.03729264	Eh
Nuclear Repulsion	2422.68059928	Eh
Dispersion correction	-0.028833253	Eh

Report data

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