prochloraz_CONF888_gas

Title:	prochloraz_CONF888_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210759
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H16Cl3N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
prochloraz_CONF888_gas
Cl	1.362776	-1.675317	1.952263
Cl	1.261249	1.060435	-2.652969
Cl	5.906299	-0.885874	-0.792772
O	0.134476	-0.134164	-0.226832
O	-3.397983	0.873714	2.382624
N	-2.482895	-0.441087	0.794586
N	-2.922646	1.864641	0.403247
N	-3.696952	3.769664	-0.405812
C	-2.485439	-1.562550	1.730523
C	-2.152748	-0.730531	-0.584177
C	-3.859562	-2.157231	2.024306
C	-0.703091	-1.130554	-0.795355
C	-2.941324	0.741140	1.273326
C	-4.628295	-2.618140	0.794962
C	1.457610	-0.333894	-0.370378
C	-1.942071	2.368515	-0.428768
C	-3.943885	2.775735	0.385687
C	2.187037	-1.035606	0.585753
C	2.144540	0.183249	-1.465634
C	-2.447517	3.534320	-0.909272
C	3.555866	-1.208489	0.469200
C	3.512379	0.024606	-1.606415
C	4.204271	-0.677176	-0.633230
H	-1.839126	-2.334988	1.310382
H	-2.016170	-1.245183	2.661790
H	-2.400152	0.120003	-1.214316
H	-2.768132	-1.561540	-0.941262
H	-4.453635	-1.436772	2.585287
H	-3.699726	-3.007431	2.693258
H	-0.489093	-2.101443	-0.336655
H	-0.522710	-1.229511	-1.871494
H	-4.073607	-3.362490	0.219381
H	-5.575132	-3.074694	1.082144
H	-4.867921	-1.786785	0.130147
H	-0.987741	1.895109	-0.566803
H	-4.838533	2.634927	0.971018
H	-1.970527	4.224717	-1.586438
H	4.103887	-1.749854	1.226722
H	4.025753	0.440354	-2.461308

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	C18	1.719298
Cl2	C19	1.720297
Cl3	C23	1.722181
O4	C12	1.420398
O4	C15	1.345801
O5	C13	1.206920
N6	C9	1.460707
N6	C10	1.446984
N6	C13	1.355363
N7	C13	1.421141
N7	C16	1.381183
N7	C17	1.368696
N8	C20	1.367460
N8	C17	1.294350
C9	C11	1.525834
C9	H24	1.091283
C9	H25	1.090043
C10	C12	1.518591
C10	H27	1.093976
C10	H26	1.087057
C11	C14	1.521405
C11	H29	1.093565
C11	H28	1.089350
C12	H31	1.095630
C12	H30	1.094909
C14	H32	1.092259
C14	H34	1.091124
C14	H33	1.089686
C15	C19	1.392442
C15	C18	1.392354
C16	C20	1.358477
C16	H35	1.074203
C17	H36	1.078348
C18	C21	1.384618
C19	C22	1.384186
C20	H37	1.078296
C21	C23	1.384946
C21	H38	1.080390
C22	C23	1.385028
C22	H39	1.080389

Total SCF energy

	Value	Units
Total Energy	-2276.63847029	Eh
Nuclear Repulsion	2411.37352277	Eh
Electronic Energy	-4688.01199305	Eh
One Electron Energy	-7920.97208127	Eh
Two Electron Energy	3232.96008822	Eh
Potential Energy	-4547.50851255	Eh
Kinetic Energy	2270.87004227	Eh
Virial Ratio	2.00254018
Dispersion correction	-0.022838632	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.72831	42.72671	0.99840
y	-10.55779	8.30086	-2.25692
z	5.63640	-6.46609	-0.82969
μ [Debye]			6.61790

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.63847029	Eh
Final Single Point Energy	-2276.66130892
Nuclear Repulsion	2411.37352277	Eh
Dispersion correction	-0.022838632	Eh

Report data

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