oxpoconazole_CONF53_water

Title:	oxpoconazole_CONF53_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211834
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_CONF53_water
Cl	-4.377434	1.081829	-2.597552
O	1.794056	1.451463	-0.614614
O	1.993547	-1.286816	2.464225
N	1.752121	-0.592299	0.315407
N	1.771577	-2.874610	0.861411
N	1.061884	-4.958008	0.830470
C	1.885013	0.855950	0.656513
C	1.179820	-0.746231	-1.053856
C	0.833563	0.721032	-1.336906
C	0.716736	1.300125	1.553183
C	3.240463	1.216822	1.228598
C	2.207464	-1.228474	-2.071034
C	-0.090543	-1.583276	-1.111141
C	0.495258	2.811549	1.597180
C	1.841642	-1.511075	1.278760
C	-0.965814	3.165986	1.905319
C	-1.884687	2.688062	0.815526
C	2.709980	-3.590303	0.159216
C	0.814940	-3.752347	1.257757
C	-1.890224	3.318502	-0.427733
C	-2.683788	1.560284	0.980547
C	2.248638	-4.869453	0.150769
C	-2.655089	2.837654	-1.478677
C	-3.452847	1.058396	-0.060517
C	-3.426843	1.702030	-1.285720
H	0.918845	0.966911	-2.394961
H	-0.187153	0.961806	-1.013250
H	0.876487	0.926864	2.563533
H	-0.190847	0.805901	1.197909
H	3.373341	0.822594	2.232105
H	3.330768	2.302079	1.289457
H	4.047797	0.846929	0.596754
H	2.492101	-2.266043	-1.914222
H	3.109160	-0.615939	-2.053806
H	1.777344	-1.163332	-3.071163
H	0.097462	-2.655071	-1.097786
H	-0.775921	-1.331820	-0.299738
H	-0.604599	-1.368229	-2.049752
H	1.138149	3.266667	2.353641
H	0.765121	3.274249	0.646182
H	-1.049662	4.249451	2.015101
H	-1.261904	2.727693	2.861260
H	3.615027	-3.147433	-0.218697
H	-0.044437	-3.443028	1.831636
H	-1.281058	4.200332	-0.586553
H	-2.703515	1.050669	1.936228
H	2.714115	-5.731392	-0.299469
H	-2.643947	3.340932	-2.435947
H	-4.060044	0.175856	0.087905

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	1.734698
O2	C7	1.406653
O2	C9	1.406336
O3	C15	1.216016
N4	C7	1.493800
N4	C8	1.492014
N4	C15	1.334246
N5	C15	1.427696
N5	C18	1.373279
N5	C19	1.357449
N6	C22	1.370482
N6	C19	1.302756
C7	C10	1.538239
C7	C11	1.514845
C8	C9	1.533907
C8	C12	1.524225
C8	C13	1.522415
C9	H27	1.097537
C9	H26	1.089592
C10	C14	1.528199
C10	H29	1.092787
C10	H28	1.088876
C11	H31	1.090707
C11	H32	1.089879
C11	H30	1.086323
C12	H35	1.090644
C12	H34	1.090207
C12	H33	1.087271
C13	H38	1.091554
C13	H37	1.091489
C13	H36	1.088241
C14	C16	1.534701
C14	H39	1.092096
C14	H40	1.091474
C16	C17	1.503459
C16	H42	1.092517
C16	H41	1.092236
C17	C20	1.393979
C17	C21	1.392005
C18	C22	1.359828
C18	H43	1.076133
C19	H44	1.078677
C20	C23	1.385899
C20	H45	1.083481
C21	C24	1.388221
C21	H46	1.083246
C22	H47	1.078110
C23	C25	1.386535
C23	H48	1.081563
C24	C25	1.384219
C24	H49	1.081478

Solvation input


CPCM Dielectric	-0.03558967Eh
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	-1513.50922554	Eh
Nuclear Repulsion	2481.35422975	Eh
Electronic Energy	-3994.86345529	Eh
One Electron Energy	-6999.29655687	Eh
Two Electron Energy	3004.43310157	Eh
Potential Energy	-3021.67656322	Eh
Kinetic Energy	1508.16733767	Eh
Virial Ratio	2.00354197
Dispersion correction	-0.031480184	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.77163	-18.34602	0.42561
y	6.03141	-3.96411	2.06730
z	5.51188	-6.58754	-1.07566
μ [Debye]			6.02139

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.50922554	Eh
Final Single Point Energy	-1513.54070573
CPCM Dielectric	-0.03558967	Eh
Nuclear Repulsion	2481.35422975	Eh
Dispersion correction	-0.031480184	Eh

Report data

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