prochloraz_CONF643_gas

Title:	prochloraz_CONF643_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434963
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_CONF643_gas
Cl	2.475982	-1.984388	2.051152
Cl	-0.111801	0.483460	-1.937828
Cl	5.249774	0.220634	-1.979626
O	0.129565	-1.002416	0.570956
O	-3.406842	0.797774	-1.053043
N	-2.758679	-0.327116	0.812227
N	-2.568768	2.008937	0.676754
N	-1.819708	4.081250	0.791087
C	-3.392042	-1.553830	0.338180
C	-1.781375	-0.434646	1.886245
C	-2.568949	-2.389683	-0.632437
C	-0.353457	-0.070591	1.530325
C	-2.942219	0.784424	0.058267
C	-3.367120	-3.590108	-1.121503
C	1.310226	-0.699977	0.002447
C	-2.838719	2.455789	1.952499
C	-1.972309	3.049256	0.022270
C	2.514434	-1.100718	0.575340
C	1.363506	-0.000175	-1.200866
C	-2.368714	3.730419	1.993080
C	3.731746	-0.828084	-0.025451
C	2.567143	0.286122	-1.822338
C	3.743202	-0.129045	-1.220831
H	-3.644235	-2.148368	1.221061
H	-4.339202	-1.282211	-0.128550
H	-1.797163	-1.472457	2.220469
H	-2.062200	0.160439	2.756607
H	-1.648946	-2.726168	-0.151706
H	-2.270669	-1.767994	-1.477715
H	-0.281094	0.950879	1.147811
H	0.245659	-0.120911	2.445514
H	-2.780634	-4.197259	-1.809937
H	-3.671924	-4.236616	-0.295694
H	-4.271395	-3.279136	-1.647550
H	-3.380282	1.869966	2.674339
H	-1.662333	2.970434	-1.007342
H	-2.406889	4.420597	2.820703
H	4.653078	-1.153969	0.435024
H	2.583699	0.826883	-2.757496

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	1.720573
Cl2	C19	1.718589
Cl3	C23	1.722732
O4	C15	1.344854
O4	C12	1.421969
O5	C13	1.204601
N6	C13	1.355605
N6	C9	1.459691
N6	C10	1.456091
N7	C16	1.378432
N7	C17	1.366154
N7	C13	1.421768
N8	C17	1.295908
N8	C20	1.367215
C9	C11	1.522573
C9	H24	1.093872
C9	H25	1.090287
C10	H26	1.090416
C10	C12	1.515970
C10	H27	1.091109
C11	H29	1.090854
C11	C14	1.522262
C11	H28	1.091206
C12	H30	1.093140
C12	H31	1.095008
C14	H32	1.089284
C14	H34	1.091395
C14	H33	1.092171
C15	C18	1.392450
C15	C19	1.393027
C16	C20	1.359130
C16	H35	1.075887
C17	H36	1.078146
C18	C21	1.384604
C19	C22	1.384534
C20	H37	1.078315
C21	C23	1.384818
C21	H38	1.080320
C22	C23	1.384662
C22	H39	1.080378

Total SCF energy

	Value	Units
Total Energy	-2276.63822398	Eh
Nuclear Repulsion	2459.39015520	Eh
Electronic Energy	-4736.02837919	Eh
One Electron Energy	-8017.40922121	Eh
Two Electron Energy	3281.38084202	Eh
Potential Energy	-4547.50677690	Eh
Kinetic Energy	2270.86855291	Eh
Virial Ratio	2.00254073
Dispersion correction	-0.023874712	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.80253	36.00082	0.19830
y	-9.18319	7.82175	-1.36144
z	8.77404	-7.54389	1.23015
μ [Debye]			4.69105

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.63822398	Eh
Final Single Point Energy	-2276.66209869
Nuclear Repulsion	2459.3901552	Eh
Dispersion correction	-0.023874712	Eh

Report data

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