oxpoconazole_CONF276_gas

Title:	oxpoconazole_CONF276_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212318
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_CONF276_gas
Cl	-6.440752	4.698373	0.510337
O	1.828735	1.063214	0.142949
O	1.375065	-2.869905	1.285334
N	2.320812	-1.138727	0.156559
N	3.104130	-3.336232	-0.108045
N	4.045026	-4.605498	-1.646408
C	1.297601	-0.151726	0.610279
C	3.516695	-0.433786	-0.368690
C	3.220728	0.956534	0.202529
C	-0.031241	-0.389536	-0.101060
C	1.154952	-0.098844	2.133033
C	4.846006	-0.948664	0.167050
C	3.537054	-0.352987	-1.894749
C	-1.089072	0.672049	0.179201
C	2.192356	-2.434083	0.512482
C	-2.348802	0.442437	-0.658422
C	-3.395627	1.485809	-0.392615
C	3.875742	-4.254160	0.561065
C	3.232549	-3.616140	-1.436716
C	-4.380451	1.288443	0.569278
C	-3.375699	2.702364	-1.067623
C	4.465273	-5.004095	-0.408958
C	-5.319018	2.267856	0.854065
C	-4.304555	3.693984	-0.797583
C	-5.273996	3.469244	0.166483
H	3.599713	1.046292	1.230631
H	3.665310	1.755311	-0.392054
H	-0.414780	-1.369706	0.188659
H	0.166842	-0.430157	-1.176792
H	2.125159	-0.126284	2.630277
H	0.563865	-0.923829	2.517978
H	0.668853	0.836359	2.409057
H	5.175225	-1.867126	-0.314011
H	4.809048	-1.115189	1.244278
H	5.614491	-0.196876	-0.023179
H	2.586669	0.007137	-2.287936
H	4.315218	0.341961	-2.214197
H	3.765078	-1.310772	-2.354698
H	-1.366380	0.667335	1.236549
H	-0.694519	1.668381	-0.032115
H	-2.751026	-0.552368	-0.447997
H	-2.083482	0.446442	-1.719550
H	3.937058	-4.276460	1.635106
H	2.663290	-3.096158	-2.190183
H	-4.421676	0.349099	1.107920
H	-2.621199	2.881804	-1.824618
H	5.165088	-5.814603	-0.284007
H	-6.080718	2.096941	1.602221
H	-4.277518	4.632565	-1.333747

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	1.729252
O2	C7	1.405909
O2	C9	1.397346
O3	C15	1.206319
N4	C7	1.492311
N4	C8	1.484239
N4	C15	1.349492
N5	C15	1.424871
N5	C18	1.373202
N5	C19	1.363894
N6	C22	1.366298
N6	C19	1.297274
C7	C11	1.530335
C7	C10	1.525902
C8	C9	1.531952
C8	C13	1.528332
C8	C12	1.522887
C9	H26	1.099400
C9	H27	1.090517
C10	C14	1.524636
C10	H29	1.094571
C10	H28	1.091683
C11	H30	1.090553
C11	H32	1.089535
C11	H31	1.085434
C12	H35	1.091761
C12	H34	1.090650
C12	H33	1.087831
C13	H37	1.091118
C13	H36	1.089733
C13	H38	1.086692
C14	C16	1.530116
C14	H39	1.093118
C14	H40	1.092247
C16	C17	1.501706
C16	H42	1.093802
C16	H41	1.093481
C17	C21	1.391416
C17	C20	1.390708
C18	C22	1.360476
C18	H43	1.076021
C19	H44	1.078030
C20	C23	1.386096
C20	H45	1.083606
C21	C24	1.385282
C21	H46	1.083748
C22	H47	1.078090
C23	C25	1.384965
C23	H48	1.081266
C24	C25	1.385549
C24	H49	1.081266

Total SCF energy

	Value	Units
Total Energy	-1513.49349474	Eh
Nuclear Repulsion	2303.89901183	Eh
Electronic Energy	-3817.39250657	Eh
One Electron Energy	-6644.48531372	Eh
Two Electron Energy	2827.09280715	Eh
Potential Energy	-3021.68876506	Eh
Kinetic Energy	1508.19527032	Eh
Virial Ratio	2.00351296
Dispersion correction	-0.026964993	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.26210	-30.12971	1.13238
y	-10.32433	11.15894	0.83461
z	-1.63300	1.85621	0.22321
μ [Debye]			3.62033

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49349474	Eh
Final Single Point Energy	-1513.52045973
Nuclear Repulsion	2303.89901183	Eh
Dispersion correction	-0.026964993	Eh

Report data

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