oxpoconazole_CONF384_water

Title:	oxpoconazole_CONF384_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211852
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_CONF384_water
Cl	-6.152269	2.014371	-1.946255
O	2.956653	1.546347	-0.234394
O	1.576604	-1.333432	2.393082
N	2.327223	-0.536463	0.406091
N	1.783179	-2.805151	0.677878
N	0.799203	-4.665512	0.035290
C	2.546244	0.844262	0.919860
C	2.631617	-0.616970	-1.044966
C	2.517259	0.866371	-1.386868
C	1.284752	1.479937	1.516133
C	3.694060	0.899308	1.916028
C	4.054814	-1.104544	-1.298200
C	1.626335	-1.397595	-1.879193
C	0.019527	1.427134	0.670201
C	1.892136	-1.490047	1.230070
C	-1.180491	1.971293	1.448462
C	-2.431574	1.988050	0.619073
C	2.787529	-3.716508	0.465577
C	0.610102	-3.434318	0.417710
C	-2.723859	3.070445	-0.207444
C	-3.311244	0.908790	0.624196
C	2.155205	-4.853777	0.067110
C	-3.860409	3.086713	-1.001914
C	-4.455379	0.905975	-0.161023
C	-4.720018	2.000188	-0.968310
H	3.158245	1.141263	-2.224811
H	1.486768	1.129081	-1.649771
H	1.537637	2.525850	1.713554
H	1.087823	1.033165	2.489893
H	4.596789	0.452879	1.499089
H	3.449866	0.384614	2.842084
H	3.911674	1.938302	2.165310
H	4.791926	-0.505581	-0.763101
H	4.278424	-1.034444	-2.363197
H	4.188509	-2.145026	-1.010443
H	1.792063	-2.472819	-1.861409
H	0.598554	-1.187037	-1.581788
H	1.733425	-1.082579	-2.918611
H	0.141444	2.016274	-0.241546
H	-0.202678	0.402730	0.355558
H	-0.955331	2.982943	1.795934
H	-1.336736	1.360433	2.340895
H	3.824204	-3.496036	0.654105
H	-0.342658	-2.937385	0.514912
H	-2.056539	3.923743	-0.231492
H	-3.110135	0.053460	1.258167
H	2.606505	-5.798776	-0.188871
H	-4.073315	3.940322	-1.631238
H	-5.130601	0.061479	-0.136621

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	1.734336
O2	C7	1.411971
O2	C9	1.408414
O3	C15	1.215190
N4	C7	1.489406
N4	C8	1.484824
N4	C15	1.333253
N5	C15	1.430485
N5	C18	1.372721
N5	C19	1.356336
N6	C22	1.369379
N6	C19	1.303013
C7	C10	1.533293
C7	C11	1.520810
C8	C9	1.526524
C8	C12	1.525564
C8	C13	1.521809
C9	H27	1.095466
C9	H26	1.090219
C10	C14	1.522887
C10	H28	1.094011
C10	H29	1.089309
C11	H32	1.090415
C11	H30	1.089980
C11	H31	1.087254
C12	H34	1.090474
C12	H33	1.090148
C12	H35	1.087787
C13	H38	1.091372
C13	H37	1.090467
C13	H36	1.088066
C14	C16	1.530308
C14	H40	1.094431
C14	H39	1.092352
C16	C17	1.501125
C16	H41	1.093101
C16	H42	1.092703
C17	C20	1.392889
C17	C21	1.392353
C18	C22	1.360879
C18	H43	1.076497
C19	H44	1.078954
C20	C23	1.386792
C20	H45	1.083518
C21	C24	1.387668
C21	H46	1.083491
C22	H47	1.078064
C23	C25	1.385855
C23	H48	1.081677
C24	C25	1.385297
C24	H49	1.081524

Solvation input


CPCM Dielectric	-0.03780503Eh
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	-1513.51141057	Eh
Nuclear Repulsion	2387.24155183	Eh
Electronic Energy	-3900.75296240	Eh
One Electron Energy	-6811.15341091	Eh
Two Electron Energy	2910.40044851	Eh
Potential Energy	-3021.67834251	Eh
Kinetic Energy	1508.16693195	Eh
Virial Ratio	2.00354369
Dispersion correction	-0.028641605	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.48176	-31.32945	2.15231
y	-0.19002	1.68524	1.49523
z	3.10767	-4.06137	-0.95370
μ [Debye]			7.08870

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51141057	Eh
Final Single Point Energy	-1513.54005217
CPCM Dielectric	-0.03780503	Eh
Nuclear Repulsion	2387.24155183	Eh
Dispersion correction	-0.028641605	Eh

Report data

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