oxpoconazole_CONF70_water

Title:	oxpoconazole_CONF70_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211823
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_CONF70_water
Cl	-5.425255	3.330116	1.538717
O	1.970942	1.431333	0.576442
O	3.296718	-2.208456	-1.574970
N	2.624916	-0.610221	-0.110825
N	1.532058	-2.688579	-0.235743
N	-0.196767	-4.044544	-0.371104
C	1.596940	0.081794	0.729679
C	3.720406	0.327199	-0.464109
C	3.376035	1.474811	0.481617
C	0.160010	-0.047798	0.232867
C	1.691245	-0.308536	2.201860
C	5.100692	-0.228619	-0.149435
C	3.624748	0.800174	-1.913152
C	-0.075929	0.292786	-1.231539
C	2.558688	-1.808023	-0.696412
C	-1.524632	0.035397	-1.655766
C	-2.519904	0.846029	-0.874080
C	1.451663	-3.331668	0.975226
C	0.527511	-3.172425	-1.012111
C	-2.655652	2.213916	-1.103472
C	-3.302762	0.266779	0.119853
C	0.376920	-4.158138	0.868114
C	-3.543647	2.984234	-0.368892
C	-4.197787	1.019811	0.867227
C	-4.309320	2.376637	0.614647
H	3.851416	1.344678	1.461392
H	3.675522	2.444629	0.086140
H	-0.429719	0.624614	0.862242
H	-0.218706	-1.045685	0.459862
H	1.120574	0.407038	2.794282
H	2.718504	-0.311368	2.565494
H	1.266284	-1.290454	2.391011
H	5.136789	-0.663030	0.850045
H	5.827599	0.584482	-0.182989
H	5.419813	-0.980917	-0.866934
H	4.391941	1.553928	-2.095034
H	3.785445	-0.009508	-2.620655
H	2.656442	1.254765	-2.125066
H	0.178816	1.338093	-1.419739
H	0.570791	-0.297779	-1.885606
H	-1.751064	-1.028475	-1.543808
H	-1.620988	0.262279	-2.719825
H	2.171331	-3.184027	1.761643
H	0.374251	-2.844492	-2.028414
H	-2.061121	2.693162	-1.872221
H	-3.219210	-0.794438	0.320534
H	-0.005799	-4.835583	1.614252
H	-3.637768	4.043777	-0.564529
H	-4.797976	0.549530	1.634251

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	1.734456
O2	C9	1.408960
O2	C7	1.408763
O3	C15	1.215277
N4	C7	1.497353
N4	C8	1.484474
N4	C15	1.334926
N5	C15	1.428833
N5	C18	1.373489
N5	C19	1.358664
N6	C22	1.370285
N6	C19	1.302329
C7	C11	1.525965
C7	C10	1.525904
C8	C13	1.527279
C8	C9	1.526435
C8	C12	1.520902
C9	H26	1.096759
C9	H27	1.089331
C10	C14	1.521890
C10	H28	1.093632
C10	H29	1.091206
C11	H30	1.090264
C11	H31	1.089724
C11	H32	1.086523
C12	H34	1.091170
C12	H33	1.090402
C12	H35	1.087472
C13	H36	1.090785
C13	H38	1.090494
C13	H37	1.087184
C14	C16	1.531326
C14	H40	1.093077
C14	H39	1.092237
C16	C17	1.502905
C16	H41	1.093449
C16	H42	1.092237
C17	C20	1.393615
C17	C21	1.391510
C18	C22	1.359999
C18	H43	1.076184
C19	H44	1.078842
C20	C23	1.386194
C20	H45	1.083568
C21	C24	1.388054
C21	H46	1.083252
C22	H47	1.078020
C23	C25	1.386643
C23	H48	1.081556
C24	C25	1.384635
C24	H49	1.081534

Solvation input


CPCM Dielectric	-0.03651413Eh
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	-1513.51200611	Eh
Nuclear Repulsion	2433.55000479	Eh
Electronic Energy	-3947.06201090	Eh
One Electron Energy	-6903.98852595	Eh
Two Electron Energy	2956.92651505	Eh
Potential Energy	-3021.67670500	Eh
Kinetic Energy	1508.16469889	Eh
Virial Ratio	2.00354557
Dispersion correction	-0.030305478	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.34917	-29.49220	1.85696
y	-4.61018	6.09547	1.48529
z	-4.82777	5.75874	0.93097
μ [Debye]			6.49085

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51200611	Eh
Final Single Point Energy	-1513.54231159
CPCM Dielectric	-0.03651413	Eh
Nuclear Repulsion	2433.55000479	Eh
Dispersion correction	-0.030305478	Eh

Report data

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