prochloraz_CONF416_gas

Title:	prochloraz_CONF416_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210795
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_CONF416_gas
Cl	0.161259	-1.422318	-1.948136
Cl	2.431234	1.228727	2.112974
Cl	5.482588	-0.714364	-1.850668
O	0.213421	0.061327	0.566667
O	-2.938568	-0.266919	-1.447121
N	-2.547170	-0.844156	0.716115
N	-2.570790	1.406265	0.044851
N	-2.021882	3.527743	-0.187735
C	-2.853038	-2.239322	0.404569
C	-1.663693	-0.602258	1.842725
C	-4.349239	-2.520960	0.365233
C	-0.209342	-0.893514	1.532010
C	-2.688822	0.040075	-0.310355
C	-5.049260	-2.226651	1.683020
C	1.431251	-0.138350	0.030532
C	-3.127072	2.073225	1.114147
C	-1.929461	2.344123	-0.707992
C	1.572623	-0.825190	-1.172939
C	2.581621	0.359064	0.637201
C	-2.774978	3.375183	0.942905
C	2.811880	-1.004832	-1.764096
C	3.832297	0.191936	0.067352
C	3.932760	-0.496451	-1.129962
H	-2.385385	-2.529945	-0.537335
H	-2.396464	-2.851859	1.184873
H	-1.981900	-1.237028	2.671326
H	-1.746880	0.424401	2.193913
H	-4.478469	-3.574311	0.103656
H	-4.807868	-1.951524	-0.444548
H	0.381855	-0.803734	2.449328
H	-0.082239	-1.911259	1.146297
H	-6.112633	-2.456403	1.623492
H	-4.633077	-2.820434	2.499590
H	-4.960384	-1.174969	1.957134
H	-3.745095	1.581761	1.845951
H	-1.402677	2.081123	-1.611479
H	-3.032768	4.214927	1.568318
H	2.897123	-1.533937	-2.702108
H	4.710583	0.593049	0.551823

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	1.717394
Cl2	C19	1.719545
Cl3	C23	1.723041
O4	C12	1.422089
O4	C15	1.345519
O5	C13	1.203684
N6	C9	1.461884
N6	C10	1.451997
N6	C13	1.362193
N7	C13	1.416537
N7	C16	1.377563
N7	C17	1.362957
N8	C20	1.367031
N8	C17	1.296212
C9	C11	1.522985
C9	H25	1.092033
C9	H24	1.091029
C10	C12	1.515424
C10	H26	1.091223
C10	H27	1.088247
C11	C14	1.520924
C11	H28	1.093010
C11	H29	1.091028
C12	H31	1.095780
C12	H30	1.095010
C14	H33	1.092050
C14	H34	1.090446
C14	H32	1.089537
C15	C18	1.392867
C15	C19	1.392415
C16	C20	1.359555
C16	H35	1.076581
C17	H36	1.078406
C18	C21	1.384737
C19	C22	1.384504
C20	H37	1.078317
C21	C23	1.384539
C21	H38	1.080317
C22	C23	1.384749
C22	H39	1.080273

Total SCF energy

	Value	Units
Total Energy	-2276.63811418	Eh
Nuclear Repulsion	2460.41066857	Eh
Electronic Energy	-4737.04878274	Eh
One Electron Energy	-8019.74519909	Eh
Two Electron Energy	3282.69641634	Eh
Potential Energy	-4547.52435839	Eh
Kinetic Energy	2270.88624422	Eh
Virial Ratio	2.00253287
Dispersion correction	-0.023744749	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.80379	42.93042	0.12663
y	-11.17458	9.37900	-1.79558
z	16.11310	-14.52424	1.58886
μ [Debye]			6.10275

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.63811418	Eh
Final Single Point Energy	-2276.66185892
Nuclear Repulsion	2460.41066857	Eh
Dispersion correction	-0.023744749	Eh

Report data

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