propiconazole_RS_CONF37_gas

Title:	propiconazole_RS_CONF37_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434670
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_RS_CONF37_gas
Cl	1.658935	1.946454	1.824641
Cl	4.544760	-0.568756	-1.877267
O	-1.588114	-0.947749	0.632002
O	-0.664946	0.171445	2.325944
N	-1.554463	1.474097	-0.957036
N	-0.665130	2.150174	-1.690996
N	-2.111366	1.066129	-3.017262
C	-0.755799	0.140587	0.939279
C	-1.648700	-1.825369	1.751943
C	-0.672921	-1.176228	2.737367
C	-3.071651	-1.909798	2.279794
C	-1.447419	1.426442	0.474808
C	0.603536	-0.039016	0.268328
C	-4.117587	-2.304863	1.241811
C	1.717872	0.730432	0.596963
C	0.749400	-0.964143	-0.759662
C	-3.870621	-3.661003	0.595068
C	2.930826	0.568983	-0.053921
C	1.947697	-1.140192	-1.428867
C	-2.406266	0.825677	-1.766376
C	3.036787	-0.369559	-1.064618
C	-1.037586	1.878865	-2.916656
H	-1.296231	-2.815335	1.444969
H	-1.006802	-1.222927	3.774152
H	0.327577	-1.619662	2.671346
H	-3.342867	-0.946556	2.723813
H	-3.080251	-2.638814	3.097287
H	-0.887718	2.302009	0.795305
H	-2.441806	1.469892	0.922011
H	-4.175401	-1.534893	0.469240
H	-5.094902	-2.310610	1.730136
H	-0.102087	-1.560162	-1.054511
H	-2.967477	-3.665436	-0.016062
H	-3.769403	-4.448683	1.344225
H	-4.698169	-3.937449	-0.057872
H	3.779874	1.177198	0.223015
H	2.028579	-1.864852	-2.226391
H	-3.211050	0.206166	-1.403087
H	-0.520327	2.286048	-3.770963

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	1.728981
Cl2	C21	1.724546
O3	C9	1.424133
O3	C8	1.404152
O4	C8	1.389981
O4	C10	1.409097
N5	C20	1.342031
N5	C12	1.436630
N5	N6	1.336671
N6	C22	1.309418
N7	C22	1.350431
N7	C20	1.307478
C8	C13	1.526507
C8	C12	1.532154
C9	C11	1.520048
C9	H23	1.094760
C9	C10	1.531205
C10	H25	1.096352
C10	H24	1.090220
C11	H27	1.095369
C11	C14	1.525604
C11	H26	1.094781
C12	H29	1.091185
C12	H28	1.087475
C13	C15	1.393483
C13	C16	1.390647
C14	C17	1.522624
C14	H31	1.092538
C14	H30	1.092274
C15	C18	1.385992
C16	H32	1.080372
C16	C19	1.383743
C17	H34	1.091751
C17	H33	1.090490
C17	H35	1.089765
C18	H36	1.080510
C18	C21	1.383328
C19	C21	1.382993
C19	H37	1.080610
C20	H38	1.078633
C22	H39	1.078515

Total SCF energy

	Value	Units
Total Energy	-1817.01739440	Eh
Nuclear Repulsion	2203.00695577	Eh
Electronic Energy	-4020.02435017	Eh
One Electron Energy	-6871.34511614	Eh
Two Electron Energy	2851.32076597	Eh
Potential Energy	-3628.93884262	Eh
Kinetic Energy	1811.92144822	Eh
Virial Ratio	2.00281245
Dispersion correction	-0.023074811	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.80090	36.10368	-0.69722
y	-21.14388	20.00639	-1.13749
z	9.63795	-8.28285	1.35509
μ [Debye]			4.83362

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.0173944	Eh
Final Single Point Energy	-1817.04046921
Nuclear Repulsion	2203.00695577	Eh
Dispersion correction	-0.023074811	Eh

Report data

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