oxpoconazole_CONF22_water

Title:	oxpoconazole_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211911
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_CONF22_water
Cl	-4.218698	1.215472	-2.818632
O	1.748296	1.402239	-0.542834
O	1.875960	-1.347805	2.535113
N	1.687333	-0.641249	0.383375
N	1.713874	-2.923829	0.912712
N	2.393469	-4.868989	0.138578
C	1.825109	0.805468	0.728984
C	1.117908	-0.789475	-0.988989
C	0.783302	0.681129	-1.268935
C	0.654664	1.260368	1.617071
C	3.177649	1.153396	1.315041
C	2.141829	-1.273356	-2.009333
C	-0.156470	-1.619346	-1.046876
C	0.459069	2.776388	1.666936
C	1.758596	-1.564591	1.344634
C	-1.009808	3.159140	1.892268
C	-1.874468	2.714439	0.745665
C	0.790864	-3.850238	1.333250
C	2.662409	-3.596744	0.211875
C	-1.805892	3.366689	-0.484545
C	-2.698209	1.596875	0.847857
C	1.217816	-5.035084	0.823373
C	-2.524887	2.918562	-1.581392
C	-3.421797	1.127256	-0.239962
C	-3.324465	1.793573	-1.449243
H	0.872568	0.929986	-2.325866
H	-0.236373	0.928477	-0.946406
H	0.798965	0.879100	2.626458
H	-0.256855	0.781587	1.250606
H	3.989120	0.768899	0.697215
H	3.291728	0.765171	2.323386
H	3.280861	2.237953	1.368951
H	2.406305	-2.319501	-1.875875
H	3.055041	-0.678827	-1.977330
H	1.717378	-1.180639	-3.009630
H	-0.843007	-1.359646	-0.239215
H	-0.665559	-1.407110	-1.988724
H	0.025354	-2.692037	-1.022994
H	1.064582	3.208985	2.466178
H	0.794843	3.245888	0.740781
H	-1.076844	4.242996	2.010296
H	-1.371443	2.717622	2.823935
H	-0.076145	-3.578931	1.910920
H	3.546566	-3.113313	-0.170407
H	-1.174878	4.240311	-0.596776
H	-2.776179	1.071117	1.791790
H	0.743133	-5.998635	0.913680
H	-2.456832	3.438897	-2.527110
H	-4.049478	0.252461	-0.138657

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	1.734670
O2	C7	1.406967
O2	C9	1.406569
O3	C15	1.215735
N4	C7	1.493793
N4	C8	1.493184
N4	C15	1.334788
N5	C15	1.426914
N5	C18	1.373693
N5	C19	1.357831
N6	C22	1.370654
N6	C19	1.302424
C7	C10	1.538042
C7	C11	1.514556
C8	C9	1.533951
C8	C12	1.524355
C8	C13	1.521866
C9	H27	1.097699
C9	H26	1.089496
C10	C14	1.529399
C10	H29	1.092884
C10	H28	1.088600
C11	H32	1.090790
C11	H30	1.089969
C11	H31	1.086505
C12	H35	1.090573
C12	H34	1.090158
C12	H33	1.087280
C13	H37	1.091464
C13	H36	1.091372
C13	H38	1.088254
C14	C16	1.534560
C14	H39	1.092050
C14	H40	1.091301
C16	C17	1.503361
C16	H42	1.092576
C16	H41	1.092322
C17	C20	1.394112
C17	C21	1.392100
C18	C22	1.358721
C18	H43	1.076575
C19	H44	1.077766
C20	C23	1.385946
C20	H45	1.083508
C21	C24	1.388334
C21	H46	1.083287
C22	H47	1.077919
C23	C25	1.386502
C23	H48	1.081556
C24	C25	1.384129
C24	H49	1.081440

Solvation input


CPCM Dielectric	-0.03517346Eh
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	-1513.50937915	Eh
Nuclear Repulsion	2483.27100537	Eh
Electronic Energy	-3996.78038451	Eh
One Electron Energy	-7003.10802588	Eh
Two Electron Energy	3006.32764136	Eh
Potential Energy	-3021.67960866	Eh
Kinetic Energy	1508.17022952	Eh
Virial Ratio	2.00354015
Dispersion correction	-0.031635085	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.83896	-16.57252	-0.73356
y	5.19924	-3.26239	1.93684
z	7.80630	-8.23880	-0.43250
μ [Debye]			5.37789

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.50937915	Eh
Final Single Point Energy	-1513.54101423
CPCM Dielectric	-0.03517346	Eh
Nuclear Repulsion	2483.27100537	Eh
Dispersion correction	-0.031635085	Eh

Report data

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