oxpoconazole_CONF319_water

Title:	oxpoconazole_CONF319_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211874
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_CONF319_water
Cl	-6.074065	0.527159	0.635035
O	2.907900	1.557724	0.340463
O	0.258783	-1.549934	1.003947
N	2.091071	-0.538482	0.120483
N	1.561815	-2.762562	-0.399738
N	1.962846	-4.907205	-0.688073
C	1.769590	0.804433	0.691650
C	3.481632	-0.557904	-0.408786
C	4.007548	0.679077	0.317093
C	0.560626	1.413377	-0.012412
C	1.627499	0.771897	2.211713
C	4.303439	-1.774676	-0.009709
C	3.535286	-0.329586	-1.915957
C	0.249332	2.845985	0.404898
C	1.253436	-1.560646	0.304547
C	-0.907351	3.443570	-0.402295
C	-2.210427	2.733262	-0.168025
C	1.512378	-2.983790	-1.754200
C	1.818798	-3.957072	0.191282
C	-2.706386	1.804231	-1.078081
C	-2.938709	2.963253	0.997660
C	1.763019	-4.311924	-1.906121
C	-3.891060	1.120554	-0.841360
C	-4.124351	2.292197	1.253301
C	-4.590546	1.372005	0.326910
H	4.351751	0.428143	1.328637
H	4.831414	1.153464	-0.214966
H	-0.308615	0.782301	0.178115
H	0.742515	1.382388	-1.091198
H	0.677803	0.350785	2.528226
H	1.686701	1.788565	2.599639
H	2.425290	0.194525	2.679896
H	4.122423	-2.640495	-0.643949
H	4.142349	-2.055958	1.031224
H	5.359804	-1.523591	-0.120137
H	3.164373	-1.186307	-2.473347
H	2.963628	0.548689	-2.215797
H	4.571172	-0.175305	-2.220400
H	-0.001875	2.890084	1.467895
H	1.126309	3.480921	0.263990
H	-0.658012	3.419258	-1.465934
H	-1.012361	4.496136	-0.130442
H	1.257176	-2.213621	-2.460974
H	1.911128	-4.059790	1.261117
H	-2.163103	1.605817	-1.993975
H	-2.580193	3.683931	1.723076
H	1.800309	-4.870441	-2.827471
H	-4.259001	0.403403	-1.562403
H	-4.676971	2.488450	2.162010

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	1.734801
O2	C7	1.409443
O2	C9	1.407761
O3	C15	1.215981
N4	C7	1.494323
N4	C8	1.488006
N4	C15	1.334291
N5	C15	1.426786
N5	C18	1.373300
N5	C19	1.357276
N6	C22	1.370376
N6	C19	1.302600
C7	C11	1.527036
C7	C10	1.525815
C8	C9	1.527616
C8	C13	1.525311
C8	C12	1.521566
C9	H26	1.097572
C9	H27	1.089443
C10	C14	1.524276
C10	H29	1.094451
C10	H28	1.090934
C11	H32	1.090424
C11	H31	1.089773
C11	H30	1.086019
C12	H35	1.091396
C12	H34	1.090234
C12	H33	1.088425
C13	H38	1.090664
C13	H37	1.089983
C13	H36	1.087304
C14	C16	1.531856
C14	H39	1.093166
C14	H40	1.091828
C16	C17	1.502474
C16	H41	1.092744
C16	H42	1.092166
C17	C21	1.393597
C17	C20	1.391861
C18	C22	1.360089
C18	H43	1.076019
C19	H44	1.078713
C20	C23	1.388130
C20	H45	1.083230
C21	C24	1.386151
C21	H46	1.083577
C22	H47	1.078062
C23	C25	1.384689
C23	H48	1.081475
C24	C25	1.386467
C24	H49	1.081506

Solvation input


CPCM Dielectric	-0.03949898Eh
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	-1513.51210107	Eh
Nuclear Repulsion	2394.73381241	Eh
Electronic Energy	-3908.24591348	Eh
One Electron Energy	-6826.78991404	Eh
Two Electron Energy	2918.54400056	Eh
Potential Energy	-3021.67521167	Eh
Kinetic Energy	1508.16311060	Eh
Virial Ratio	2.00354669
Dispersion correction	-0.028319580	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.00515	-33.30991	2.69523
y	9.23619	-6.82802	2.40817
z	-3.28993	2.58891	-0.70101
μ [Debye]			9.35816

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51210107	Eh
Final Single Point Energy	-1513.54042065
CPCM Dielectric	-0.03949898	Eh
Nuclear Repulsion	2394.73381241	Eh
Dispersion correction	-0.028319580	Eh

Report data

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