oxpoconazole_CONF287_water

Title:	oxpoconazole_CONF287_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435685
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF287_water
Cl	-6.004832	0.574728	0.107284
O	2.951051	1.426274	0.697751
O	0.066572	-1.534292	0.799340
N	2.043058	-0.582177	0.220361
N	1.588966	-2.828547	-0.280986
N	1.520750	-4.592033	-1.595957
C	1.743651	0.724319	0.879013
C	3.313219	-0.501510	-0.548606
C	3.491397	1.018127	-0.536366
C	0.586443	1.432591	0.163889
C	1.523775	0.585207	2.374908
C	4.472638	-1.164924	0.186439
C	3.223848	-0.986580	-1.988419
C	0.307102	2.836481	0.685372
C	1.169821	-1.584810	0.290982
C	-0.774222	3.551261	-0.130740
C	-2.096187	2.837922	-0.094097
C	2.380329	-3.781215	0.312327
C	1.082301	-3.378423	-1.412400
C	-2.535018	2.069895	-1.168677
C	-2.897936	2.891228	1.044631
C	2.323986	-4.857229	-0.518315
C	-3.733282	1.371341	-1.118086
C	-4.098445	2.201808	1.116190
C	-4.505260	1.443471	0.029139
H	4.540036	1.311170	-0.581323
H	2.969418	1.483527	-1.381721
H	-0.310918	0.822552	0.264219
H	0.801065	1.483668	-0.908507
H	0.540441	0.186046	2.607287
H	1.602335	1.563023	2.850119
H	2.278332	-0.062510	2.821722
H	4.374763	-2.248165	0.216157
H	4.564881	-0.800154	1.209753
H	5.404519	-0.942330	-0.334626
H	2.298130	-0.667744	-2.468038
H	4.050556	-0.546877	-2.549503
H	3.320088	-2.065842	-2.085781
H	-0.007097	2.799669	1.732063
H	1.215367	3.441834	0.653850
H	-0.438966	3.652911	-1.165870
H	-0.892278	4.564687	0.259655
H	2.868281	-3.623619	1.259045
H	0.413952	-2.837062	-2.063473
H	-1.933266	2.010071	-2.067410
H	-2.584772	3.482943	1.896580
H	2.818621	-5.807031	-0.394372
H	-4.054916	0.779914	-1.964575
H	-4.707252	2.258362	2.008324

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	1.734802
O2	C7	1.408336
O2	C9	1.407694
O3	C15	1.215787
N4	C7	1.493452
N4	C8	1.486986
N4	C15	1.331467
N5	C18	1.373263
N5	C19	1.356160
N5	C15	1.431681
N6	C22	1.369974
N6	C19	1.303373
C7	C11	1.518354
C7	C10	1.533682
C8	C9	1.530096
C8	C13	1.521953
C8	C12	1.524684
C9	H26	1.089743
C9	H27	1.097125
C10	H28	1.089711
C10	H29	1.094854
C10	C14	1.523444
C11	H31	1.090010
C11	H32	1.090200
C11	H30	1.086405
C12	H33	1.088060
C12	H34	1.090292
C12	H35	1.090623
C13	H36	1.090250
C13	H38	1.087910
C13	H37	1.091604
C14	H40	1.091967
C14	H39	1.093452
C14	C16	1.531735
C16	H42	1.092418
C16	H41	1.092805
C16	C17	1.502593
C17	C20	1.391819
C17	C21	1.393680
C18	H43	1.076666
C18	C22	1.360495
C19	H44	1.078730
C20	H45	1.083238
C20	C23	1.387939
C21	H46	1.083520
C21	C24	1.386233
C22	H47	1.078030
C23	C25	1.384658
C23	H48	1.081563
C24	H49	1.081549
C24	C25	1.386454

Solvation input


CPCM Dielectric	-0.04055469Eh
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	-1513.51169276	Eh
Nuclear Repulsion	2401.19973004	Eh
Electronic Energy	-3914.71142280	Eh
One Electron Energy	-6839.65324428	Eh
Two Electron Energy	2924.94182148	Eh
Potential Energy	-3021.67541194	Eh
Kinetic Energy	1508.16371918	Eh
Virial Ratio	2.00354602
Dispersion correction	-0.028562694	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.65529	-32.79006	2.86524
y	8.93818	-6.54149	2.39668
z	-0.25693	0.09910	-0.15783
μ [Debye]			9.50326

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51169276	Eh
Final Single Point Energy	-1513.54025546
CPCM Dielectric	-0.04055469	Eh
Nuclear Repulsion	2401.19973004	Eh
Dispersion correction	-0.028562694	Eh

Report data

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