oxpoconazole_CONF192_gas

Title:	oxpoconazole_CONF192_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212363
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_CONF192_gas
Cl	-5.164406	1.544673	-2.266578
O	2.021601	1.566685	-0.354572
O	1.948412	-1.568822	2.325536
N	1.933790	-0.602547	0.268165
N	1.776003	-2.930522	0.518187
N	0.854263	-4.671055	-0.473758
C	1.843060	0.787379	0.802494
C	2.330517	-0.580333	-1.160727
C	2.861652	0.855239	-1.214137
C	0.439605	1.054966	1.338612
C	2.944096	1.113504	1.812613
C	3.437437	-1.559312	-1.528359
C	1.142943	-0.710633	-2.113882
C	0.182556	2.504001	1.732041
C	1.899723	-1.645357	1.122540
C	-1.267953	2.732893	2.169304
C	-2.263769	2.443642	1.080160
C	2.583997	-4.007267	0.788507
C	0.736502	-3.402603	-0.228393
C	-3.106307	1.339535	1.139659
C	-2.343468	3.264967	-0.041672
C	2.009554	-5.058678	0.143659
C	-4.000831	1.054426	0.118346
C	-3.229187	2.997684	-1.071622
C	-4.055606	1.887676	-0.985444
H	3.912786	0.893640	-0.893557
H	2.796915	1.286923	-2.213467
H	0.262747	0.408102	2.200695
H	-0.273225	0.757353	0.564917
H	3.008429	2.195434	1.926700
H	3.918566	0.758823	1.474739
H	2.750664	0.673164	2.785662
H	3.086722	-2.582859	-1.640644
H	4.245096	-1.547887	-0.795421
H	3.860950	-1.261075	-2.489365
H	0.737619	-1.718831	-2.131838
H	0.342338	-0.017844	-1.855588
H	1.464025	-0.484025	-3.131849
H	0.837653	2.797061	2.556178
H	0.418725	3.166189	0.895787
H	-1.377261	3.769385	2.499242
H	-1.487043	2.111237	3.041366
H	3.472231	-3.919836	1.389530
H	-0.094314	-2.777264	-0.513308
H	-3.067634	0.683090	2.000765
H	-1.700714	4.134285	-0.116944
H	2.362894	-6.076017	0.094469
H	-4.648972	0.191282	0.182799
H	-3.279910	3.647616	-1.934319

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	1.728697
O2	C7	1.406413
O2	C9	1.396672
O3	C15	1.206411
N4	C7	1.491856
N4	C8	1.483111
N4	C15	1.348544
N5	C15	1.425552
N5	C18	1.373065
N5	C19	1.364113
N6	C22	1.366072
N6	C19	1.297321
C7	C11	1.529372
C7	C10	1.526012
C8	C9	1.531608
C8	C13	1.528337
C8	C12	1.522769
C9	H26	1.099604
C9	H27	1.090506
C10	C14	1.523339
C10	H29	1.093300
C10	H28	1.092199
C11	H31	1.090665
C11	H30	1.089829
C11	H32	1.085421
C12	H35	1.091715
C12	H34	1.090707
C12	H33	1.087776
C13	H38	1.091193
C13	H37	1.089789
C13	H36	1.086772
C14	C16	1.532177
C14	H39	1.092812
C14	H40	1.092515
C16	C17	1.503845
C16	H41	1.093217
C16	H42	1.093137
C17	C21	1.392636
C17	C20	1.390130
C18	C22	1.360617
C18	H43	1.076026
C19	H44	1.078184
C20	C23	1.387278
C20	H45	1.083476
C21	C24	1.384462
C21	H46	1.083749
C22	H47	1.078076
C23	C25	1.384073
C23	H48	1.081323
C24	C25	1.386547
C24	H49	1.081310

Total SCF energy

	Value	Units
Total Energy	-1513.49299417	Eh
Nuclear Repulsion	2412.24826318	Eh
Electronic Energy	-3925.74125735	Eh
One Electron Energy	-6861.36024933	Eh
Two Electron Energy	2935.61899198	Eh
Potential Energy	-3021.69125774	Eh
Kinetic Energy	1508.19826357	Eh
Virial Ratio	2.00351063
Dispersion correction	-0.028425693	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.71162	-26.36218	1.34944
y	4.06947	-2.81258	1.25690
z	6.35520	-6.54267	-0.18747
μ [Debye]			4.71153

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49299417	Eh
Final Single Point Energy	-1513.52141986
Nuclear Repulsion	2412.24826318	Eh
Dispersion correction	-0.028425693	Eh

Report data

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