propiconazole_RR_CONF74_gas

Title:	propiconazole_RR_CONF74_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434868
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_CONF74_gas
Cl	-0.287398	-1.147326	2.133264
Cl	0.968017	-5.309466	-0.942043
O	-0.730843	1.061754	0.274396
O	0.484558	1.285938	-1.588998
N	1.563168	2.650418	0.653158
N	2.208949	3.500111	-0.151127
N	0.931224	4.622520	1.311529
C	0.469085	0.687001	-0.333952
C	-1.604780	1.640111	-0.686459
C	-0.857600	1.415341	-1.998321
C	-2.974539	0.996286	-0.629583
C	1.653452	1.229850	0.474066
C	0.570889	-0.833847	-0.448399
C	-3.676805	1.167049	0.711542
C	0.250707	-1.709849	0.587384
C	1.043912	-1.394289	-1.631167
C	-5.069178	0.553604	0.715278
C	0.369740	-3.084052	0.441076
C	1.170879	-2.761550	-1.801995
C	0.798485	3.337854	1.515979
C	0.824867	-3.601718	-0.758422
C	1.804435	4.667643	0.281585
H	-1.689389	2.713184	-0.471524
H	-1.210592	0.508112	-2.507189
H	-0.932457	2.253976	-2.689516
H	-2.882663	-0.068618	-0.868356
H	-3.588257	1.439526	-1.422122
H	2.586887	1.011720	-0.042221
H	1.684793	0.743387	1.448906
H	-3.743623	2.231705	0.954931
H	-3.071161	0.709428	1.496457
H	1.320293	-0.740213	-2.446486
H	-5.709382	1.011294	-0.040805
H	-5.030239	-0.516937	0.508022
H	-5.557967	0.682443	1.680754
H	0.110229	-3.740566	1.259250
H	1.536306	-3.165422	-2.735419
H	0.180583	2.864282	2.262473
H	2.155668	5.588573	-0.156746

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	1.730819
Cl2	C21	1.723546
O3	C9	1.421796
O3	C8	1.396551
O4	C8	1.390721
O4	C10	1.409141
N5	C12	1.434656
N5	C20	1.342300
N5	N6	1.336370
N6	C22	1.309199
N7	C22	1.351043
N7	C20	1.307588
C8	C13	1.528542
C8	C12	1.533070
C9	H23	1.097653
C9	C10	1.526362
C9	C11	1.514591
C10	H25	1.089341
C10	H24	1.098460
C11	H26	1.095205
C11	H27	1.096006
C11	C14	1.523468
C12	H29	1.089927
C12	H28	1.088776
C13	C15	1.393823
C13	C16	1.391685
C14	H30	1.094164
C14	C17	1.521523
C14	H31	1.091931
C15	C18	1.387086
C16	H32	1.081178
C16	C19	1.383729
C17	H33	1.091331
C17	H35	1.089797
C17	H34	1.091114
C18	C21	1.383443
C18	H36	1.080632
C19	H37	1.080708
C19	C21	1.383709
C20	H38	1.078576
C22	H39	1.078708

Total SCF energy

	Value	Units
Total Energy	-1817.01938128	Eh
Nuclear Repulsion	2171.92489158	Eh
Electronic Energy	-3988.94427286	Eh
One Electron Energy	-6808.89585138	Eh
Two Electron Energy	2819.95157853	Eh
Potential Energy	-3628.94236258	Eh
Kinetic Energy	1811.92298130	Eh
Virial Ratio	2.00281270
Dispersion correction	-0.021870234	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.22964	22.51641	-0.71322
y	21.41431	-22.29552	-0.88120
z	-5.14591	4.50394	-0.64197
μ [Debye]			3.31149

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01938128	Eh
Final Single Point Energy	-1817.04125151
Nuclear Repulsion	2171.92489158	Eh
Dispersion correction	-0.021870234	Eh

Report data

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