prochloraz_CONF677_gas

Title:	prochloraz_CONF677_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210772
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_CONF677_gas
Cl	1.671184	-2.421409	-2.375119
Cl	1.185879	0.687515	1.961940
Cl	6.054386	-0.424196	-0.006041
O	0.238867	-1.008203	-0.237175
O	-4.196422	1.218799	1.583241
N	-2.480253	0.197599	0.500365
N	-3.474946	2.157172	-0.352744
N	-2.876150	3.784933	-1.719040
C	-2.356182	-0.761114	1.598685
C	-1.959482	-0.217382	-0.791986
C	-3.385563	-1.885326	1.563176
C	-0.468768	-0.030399	-0.995198
C	-3.427265	1.159099	0.657892
C	-3.160693	-2.867749	2.703802
C	1.575198	-0.852546	-0.201080
C	-4.635829	2.753696	-0.787174
C	-2.447618	2.842162	-0.942153
C	2.397067	-1.469935	-1.140271
C	2.181052	-0.086465	0.791978
C	-4.241188	3.734584	-1.640210
C	3.775509	-1.350506	-1.088535
C	3.556820	0.049705	0.866069
C	4.340885	-0.584729	-0.082768
H	-1.350168	-1.174398	1.564806
H	-2.439532	-0.216265	2.538536
H	-2.472045	0.321331	-1.587096
H	-2.197999	-1.274123	-0.946495
H	-3.326098	-2.419120	0.610032
H	-4.389486	-1.463752	1.628392
H	-0.244356	-0.154112	-2.059738
H	-0.153746	0.973668	-0.699945
H	-3.248446	-2.375135	3.673200
H	-3.892870	-3.674013	2.679483
H	-2.169664	-3.321588	2.651960
H	-5.605079	2.425632	-0.455726
H	-1.413075	2.633310	-0.723003
H	-4.864627	4.411855	-2.201142
H	4.394071	-1.843443	-1.824371
H	4.005398	0.643748	1.649025

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	1.719610
Cl2	C19	1.719949
Cl3	C23	1.722714
O4	C12	1.425288
O4	C15	1.345850
O5	C13	1.204756
N6	C9	1.463158
N6	C10	1.453817
N6	C13	1.358723
N7	C13	1.421200
N7	C16	1.375580
N7	C17	1.368217
N8	C20	1.368239
N8	C17	1.294608
C9	C11	1.524709
C9	H25	1.089554
C9	H24	1.088125
C10	C12	1.516076
C10	H27	1.094287
C10	H26	1.088638
C11	C14	1.522087
C11	H28	1.094055
C11	H29	1.090797
C12	H30	1.094948
C12	H31	1.092961
C14	H34	1.091236
C14	H32	1.090918
C14	H33	1.089374
C15	C19	1.392876
C15	C18	1.392378
C16	C20	1.358511
C16	H35	1.075606
C17	H36	1.077926
C18	C21	1.384573
C19	C22	1.384474
C20	H37	1.077969
C21	C23	1.384786
C21	H38	1.080306
C22	C23	1.384758
C22	H39	1.080338

Total SCF energy

	Value	Units
Total Energy	-2276.63986832	Eh
Nuclear Repulsion	2368.63348183	Eh
Electronic Energy	-4645.27335015	Eh
One Electron Energy	-7835.47707266	Eh
Two Electron Energy	3190.20372251	Eh
Potential Energy	-4547.50745004	Eh
Kinetic Energy	2270.86758172	Eh
Virial Ratio	2.00254189
Dispersion correction	-0.021445415	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.62478	40.19004	0.56525
y	-3.50741	2.28171	-1.22570
z	6.74730	-7.05199	-0.30469
μ [Debye]			3.51714

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.63986832	Eh
Final Single Point Energy	-2276.66131373
Nuclear Repulsion	2368.63348183	Eh
Dispersion correction	-0.021445415	Eh

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