prochloraz_CONF526_gas

Title:	prochloraz_CONF526_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434965
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H16Cl3N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
prochloraz_CONF526_gas
Cl	1.740357	-3.470352	0.292099
Cl	1.245033	1.761627	-0.766237
Cl	5.861857	-0.755829	-1.821815
O	0.354387	-0.905646	0.144750
O	-1.785151	1.639649	2.585449
N	-2.284063	-0.112831	1.235261
N	-3.640277	1.807155	1.287969
N	-5.732947	2.285342	0.777365
C	-2.791927	-0.570446	-0.061958
C	-1.267680	-0.912557	1.899749
C	-2.489154	0.338372	-1.246438
C	0.163685	-0.595057	1.525905
C	-2.492783	1.120389	1.756329
C	-2.967123	-0.296516	-2.544409
C	1.626370	-0.854474	-0.286089
C	-3.695896	3.168242	1.093149
C	-4.910411	1.337355	1.094753
C	2.417948	-2.001169	-0.292011
C	2.193142	0.326910	-0.758593
C	-4.985346	3.431900	0.758789
C	3.718320	-1.987536	-0.766411
C	3.492100	0.368860	-1.236517
C	4.243746	-0.793832	-1.231757
H	-2.321469	-1.535963	-0.244062
H	-3.863797	-0.772236	-0.013552
H	-1.473848	-1.962978	1.688723
H	-1.360544	-0.782695	2.978439
H	-1.415644	0.522136	-1.290122
H	-2.973958	1.308146	-1.124796
H	0.390841	0.455184	1.718545
H	0.826499	-1.209309	2.145085
H	-2.750928	0.348050	-3.395275
H	-2.478382	-1.254931	-2.727084
H	-4.044566	-0.468966	-2.532437
H	-2.829498	3.795926	1.204125
H	-5.175773	0.303071	1.244482
H	-5.422019	4.385424	0.509704
H	4.309774	-2.891558	-0.765957
H	3.908647	1.296101	-1.602386

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	1.720120
Cl2	C19	1.719704
Cl3	C23	1.722758
O4	C15	1.343943
O4	C12	1.428433
O5	C13	1.207400
N6	C9	1.466327
N6	C13	1.354957
N6	C10	1.454008
N7	C16	1.376084
N7	C17	1.367949
N7	C13	1.416951
N8	C20	1.368886
N8	C17	1.294596
C9	H24	1.089365
C9	H25	1.091773
C9	C11	1.523356
C10	H26	1.091064
C10	C12	1.513067
C10	H27	1.090440
C11	C14	1.521928
C11	H29	1.091006
C11	H28	1.090001
C12	H30	1.091658
C12	H31	1.095450
C14	H32	1.089118
C14	H34	1.091222
C14	H33	1.091237
C15	C18	1.393392
C15	C19	1.392896
C16	H35	1.075615
C16	C20	1.357937
C17	H36	1.078230
C18	C21	1.384272
C19	C22	1.384725
C20	H37	1.077931
C21	C23	1.384756
C21	H38	1.080312
C22	C23	1.384502
C22	H39	1.080346

Total SCF energy

	Value	Units
Total Energy	-2276.64023166	Eh
Nuclear Repulsion	2394.44576076	Eh
Electronic Energy	-4671.08599242	Eh
One Electron Energy	-7887.45231352	Eh
Two Electron Energy	3216.36632110	Eh
Potential Energy	-4547.51317788	Eh
Kinetic Energy	2270.87294623	Eh
Virial Ratio	2.00253968
Dispersion correction	-0.022684343	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.20752	38.19094	0.98342
y	4.58656	-5.61779	-1.03124
z	0.98982	-1.35280	-0.36298
μ [Debye]			3.73768

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.64023166	Eh
Final Single Point Energy	-2276.662916
Nuclear Repulsion	2394.44576076	Eh
Dispersion correction	-0.022684343	Eh

Report data

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