propiconazole_RR_CONF98_gas

Title:	propiconazole_RR_CONF98_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434857
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_CONF98_gas
Cl	1.737667	-0.743543	-2.204788
Cl	0.627167	-5.399584	0.131104
O	-0.694274	1.037269	1.161961
O	-0.205023	1.118214	-1.029366
N	1.553353	2.659807	0.665525
N	1.889566	3.417000	-0.382891
N	1.124274	4.696687	1.293249
C	0.236912	0.630393	0.197695
C	-1.829683	1.605034	0.521799
C	-1.239768	2.051466	-0.810750
C	-2.973674	0.608476	0.401260
C	1.598905	1.225651	0.601088
C	0.344207	-0.889025	0.143488
C	-4.270811	1.259405	-0.065712
C	0.990137	-1.571800	-0.886784
C	-0.189516	-1.651241	1.177678
C	-5.424126	0.269782	-0.140770
C	1.077486	-2.956366	-0.895237
C	-0.112666	-3.032956	1.191124
C	1.092192	3.440532	1.655314
C	0.520938	-3.678895	0.144621
C	1.618326	4.627904	0.037780
H	-2.147479	2.459961	1.125982
H	-1.945165	1.984708	-1.640558
H	-0.855193	3.075767	-0.770008
H	-3.137216	0.146093	1.379263
H	-2.694001	-0.200696	-0.281633
H	2.369031	0.946547	-0.114321
H	1.884024	0.831486	1.577847
H	-4.128720	1.720087	-1.047677
H	-4.533888	2.076238	0.613529
H	-0.685723	-1.150417	1.996302
H	-6.341250	0.753091	-0.476552
H	-5.205287	-0.541710	-0.836093
H	-5.625360	-0.178213	0.833355
H	1.577545	-3.461413	-1.709223
H	-0.541769	-3.597847	2.006429
H	0.757703	3.053236	2.604787
H	1.792086	5.495857	-0.578795

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	1.726831
Cl2	C21	1.724018
O3	C9	1.421731
O3	C8	1.400880
O4	C10	1.410478
O4	C8	1.392463
N5	C12	1.436325
N5	C20	1.342342
N5	N6	1.336247
N6	C22	1.310276
N7	C20	1.307687
N7	C22	1.350933
C8	C13	1.524166
C8	C12	1.540157
C9	H23	1.094044
C9	C10	1.524135
C9	C11	1.521964
C10	H25	1.094875
C10	H24	1.091157
C11	H26	1.094090
C11	H27	1.095134
C11	C14	1.524577
C12	H29	1.091200
C12	H28	1.087568
C13	C16	1.391180
C13	C15	1.394585
C14	H31	1.094438
C14	H30	1.093926
C14	C17	1.521553
C15	C18	1.387344
C16	C19	1.383916
C16	H32	1.080366
C17	H34	1.090818
C17	H33	1.089703
C17	H35	1.090924
C18	H36	1.080604
C18	C21	1.383148
C19	C21	1.383423
C19	H37	1.080719
C20	H38	1.078601
C22	H39	1.078749

Total SCF energy

	Value	Units
Total Energy	-1817.01774021	Eh
Nuclear Repulsion	2161.98643600	Eh
Electronic Energy	-3979.00417621	Eh
One Electron Energy	-6789.08324069	Eh
Two Electron Energy	2810.07906448	Eh
Potential Energy	-3628.93074116	Eh
Kinetic Energy	1811.91300094	Eh
Virial Ratio	2.00281732
Dispersion correction	-0.021909368	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.83659	29.79447	-1.04212
y	20.74899	-21.34282	-0.59383
z	7.39309	-6.85288	0.54021
μ [Debye]			3.34367

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01774021	Eh
Final Single Point Energy	-1817.03964958
Nuclear Repulsion	2161.986436	Eh
Dispersion correction	-0.021909368	Eh

Report data

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