prochloraz_CONF111_gas

Title:	prochloraz_CONF111_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210850
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_CONF111_gas
Cl	1.242456	-2.042170	-2.502809
Cl	1.464049	-0.319698	2.589232
Cl	3.986185	2.396905	-1.272578
O	0.575052	-2.082943	0.340297
O	-3.646590	0.977608	1.232915
N	-2.799293	-0.604978	-0.164787
N	-1.625383	1.381684	0.272216
N	-0.030817	2.826099	0.762987
C	-4.039015	-1.367989	-0.107282
C	-1.582297	-1.308980	-0.542360
C	-4.181722	-2.279660	1.105861
C	-0.768138	-1.759510	0.675548
C	-2.777211	0.581082	0.499079
C	-5.538399	-2.968908	1.121928
C	1.367845	-1.049513	-0.006795
C	-1.013366	1.714485	-0.918977
C	-0.994128	2.106199	1.244328
C	1.774758	-0.897128	-1.332011
C	1.845845	-0.124767	0.921553
C	-0.040776	2.602712	-0.587078
C	2.596171	0.142900	-1.729993
C	2.649276	0.936849	0.545436
C	3.011158	1.062537	-0.783272
H	-4.871319	-0.665015	-0.133032
H	-4.099557	-1.958203	-1.025379
H	-0.963653	-0.686033	-1.184218
H	-1.870393	-2.166555	-1.149557
H	-4.054217	-1.690307	2.015538
H	-3.392050	-3.036158	1.100969
H	-0.799878	-0.986686	1.446739
H	-1.182277	-2.666683	1.113522
H	-5.634813	-3.628361	1.983413
H	-6.349434	-2.241477	1.173401
H	-5.692526	-3.574194	0.226986
H	-1.349045	1.341971	-1.871202
H	-1.286515	2.042833	2.280568
H	0.651023	3.100287	-1.247909
H	2.892524	0.238002	-2.764564
H	2.974294	1.657890	1.280561

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	1.721986
Cl2	C19	1.721894
Cl3	C23	1.723553
O4	C12	1.421676
O4	C15	1.347951
O5	C13	1.204810
N6	C9	1.456847
N6	C10	1.455768
N6	C13	1.359391
N7	C13	1.420964
N7	C16	1.379950
N7	C17	1.366897
N8	C20	1.368458
N8	C17	1.295343
C9	C11	1.524213
C9	H25	1.093124
C9	H24	1.089755
C10	C12	1.532688
C10	H27	1.089551
C10	H26	1.087550
C11	C14	1.521806
C11	H29	1.093570
C11	H28	1.091378
C12	H30	1.092245
C12	H31	1.089172
C14	H34	1.091351
C14	H33	1.090680
C14	H32	1.089188
C15	C19	1.394801
C15	C18	1.394631
C16	C20	1.358321
C16	H35	1.076187
C17	H36	1.078563
C18	C21	1.383751
C19	C22	1.383472
C20	H37	1.078362
C21	C23	1.383556
C21	H38	1.080373
C22	C23	1.382831
C22	H39	1.079790

Total SCF energy

	Value	Units
Total Energy	-2276.63547208	Eh
Nuclear Repulsion	2531.44405202	Eh
Electronic Energy	-4808.07952410	Eh
One Electron Energy	-8161.46830525	Eh
Two Electron Energy	3353.38878115	Eh
Potential Energy	-4547.50897778	Eh
Kinetic Energy	2270.87350570	Eh
Virial Ratio	2.00253733
Dispersion correction	-0.027138558	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.85823	41.22693	-0.63130
y	-13.67793	12.34985	-1.32809
z	4.66958	-5.44902	-0.77944
μ [Debye]			4.23030

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.63547208	Eh
Final Single Point Energy	-2276.66261064
Nuclear Repulsion	2531.44405202	Eh
Dispersion correction	-0.027138558	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License