propiconazole_RR_CONF55_gas

Title:	propiconazole_RR_CONF55_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434875
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
propiconazole_RR_CONF55_gas
Cl	2.135054	-0.872099	-1.854470
Cl	0.099064	-5.331746	0.225474
O	-0.873262	1.227738	0.785552
O	0.153732	1.181020	-1.213817
N	1.549006	2.647339	0.851308
N	2.182385	3.347026	-0.094742
N	1.148037	4.727649	1.339047
C	0.229716	0.709669	0.094357
C	-1.772099	1.830348	-0.138569
C	-0.839475	2.178652	-1.291848
C	-2.912007	0.900202	-0.524675
C	1.494464	1.212867	0.814424
C	0.218891	-0.815103	0.096415
C	-3.830693	0.536341	0.634499
C	1.026614	-1.585803	-0.739388
C	-0.602048	-1.493633	0.991132
C	-4.918503	-0.445146	0.223348
C	0.991438	-2.972427	-0.703687
C	-0.653351	-2.875458	1.045214
C	0.930995	3.488425	1.695260
C	0.145778	-3.609019	0.186563
C	1.917201	4.586233	0.237710
H	-2.171265	2.728700	0.341411
H	-1.322785	2.112841	-2.267897
H	-0.409208	3.179947	-1.185786
H	-2.508754	-0.006388	-0.988234
H	-3.502682	1.399493	-1.300046
H	2.390493	0.854976	0.312309
H	1.500583	0.827349	1.835123
H	-4.287064	1.447491	1.033234
H	-3.248934	0.109622	1.454396
H	-1.226651	-0.925002	1.664519
H	-4.487580	-1.379130	-0.141070
H	-5.573880	-0.688440	1.059505
H	-5.541419	-0.038514	-0.574949
H	1.621841	-3.545951	-1.368073
H	-1.307846	-3.372432	1.747120
H	0.351416	3.154915	2.541572
H	2.300109	5.420800	-0.328530

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	C15	1.726679
Cl2	C21	1.723799
O3	C9	1.423041
O3	C8	1.400966
O4	C8	1.392575
O4	C10	1.409900
N5	C12	1.435982
N5	C20	1.342244
N5	N6	1.336316
N6	C22	1.310145
N7	C20	1.307544
N7	C22	1.350761
C8	C13	1.524812
C8	C12	1.539900
C9	H23	1.093961
C9	C11	1.521065
C9	C10	1.523534
C10	H25	1.094975
C10	H24	1.091142
C11	H27	1.095166
C11	C14	1.523175
C11	H26	1.095174
C12	H28	1.087692
C12	H29	1.091095
C13	C15	1.394619
C13	C16	1.390993
C14	H31	1.092137
C14	H30	1.094284
C14	C17	1.521740
C15	C18	1.387529
C16	H32	1.080241
C16	C19	1.383834
C17	H33	1.091248
C17	H35	1.091170
C17	H34	1.089894
C18	H36	1.080623
C18	C21	1.383089
C19	H37	1.080749
C19	C21	1.383474
C20	H38	1.078603
C22	H39	1.078772

Total SCF energy

	Value	Units
Total Energy	-1817.01741192	Eh
Nuclear Repulsion	2178.69369270	Eh
Electronic Energy	-3995.71110462	Eh
One Electron Energy	-6822.46895293	Eh
Two Electron Energy	2826.75784831	Eh
Potential Energy	-3628.93436644	Eh
Kinetic Energy	1811.91695452	Eh
Virial Ratio	2.00281495
Dispersion correction	-0.022664106	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.92167	27.77815	-1.14352
y	19.00758	-19.54547	-0.53789
z	5.78562	-5.46823	0.31739
μ [Debye]			3.31186

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01741192	Eh
Final Single Point Energy	-1817.04007603
Nuclear Repulsion	2178.6936927	Eh
Dispersion correction	-0.022664106	Eh

Report data

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