propiconazole_RS_CONF121_water

Title:	propiconazole_RS_CONF121_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434573
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_CONF121_water
Cl	0.787409	-1.963717	-1.485598
Cl	5.057805	1.090125	-0.598758
O	-0.981400	-1.478180	0.800856
O	-1.115963	0.565277	1.703658
N	-1.468643	1.736797	-0.909262
N	-2.227172	2.643248	-0.287028
N	-0.682658	3.655320	-1.563350
C	-0.742029	-0.123336	0.549032
C	-1.903442	-1.603213	1.888160
C	-2.196400	-0.153479	2.270171
C	-3.133373	-2.389175	1.488645
C	-1.602249	0.326299	-0.653755
C	0.728899	0.131960	0.276825
C	-2.840157	-3.826417	1.080007
C	1.473631	-0.627270	-0.624921
C	1.369220	1.208434	0.884896
C	-4.104153	-4.590903	0.719579
C	2.803761	-0.342496	-0.896187
C	2.694206	1.516416	0.629020
C	-0.550389	2.355340	-1.653366
C	3.402740	0.730662	-0.261749
C	-1.721634	3.769717	-0.714939
H	-1.386023	-2.118495	2.704307
H	-3.156874	0.189326	1.868406
H	-2.198899	0.011268	3.346217
H	-3.653814	-1.866962	0.678297
H	-3.816481	-2.384782	2.344560
H	-2.656021	0.111910	-0.476782
H	-1.315769	-0.217696	-1.552157
H	-2.322669	-4.336974	1.897637
H	-2.154339	-3.833663	0.229373
H	0.828589	1.834373	1.579527
H	-3.879990	-5.618928	0.433054
H	-4.799838	-4.627361	1.559914
H	-4.625303	-4.123116	-0.117801
H	3.358808	-0.951583	-1.595702
H	3.158243	2.360448	1.119185
H	0.172512	1.827455	-2.255652
H	-2.124687	4.720855	-0.404619

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	1.731403
Cl2	C21	1.726855
O3	C8	1.398684
O3	C9	1.431092
O4	C8	1.395412
O4	C10	1.415942
N5	C20	1.333970
N5	N6	1.335738
N5	C12	1.439666
N6	C22	1.306755
N7	C20	1.309789
N7	C22	1.346239
C8	C13	1.517532
C8	C12	1.545589
C9	C10	1.527575
C9	C11	1.513301
C9	H23	1.095141
C10	H24	1.096102
C10	H25	1.088588
C11	H26	1.095550
C11	C14	1.522703
C11	H27	1.095101
C12	H28	1.089825
C12	H29	1.088636
C13	C15	1.394346
C13	C16	1.392321
C14	H30	1.094066
C14	H31	1.092693
C14	C17	1.520537
C15	C18	1.387057
C16	C19	1.384165
C16	H32	1.080090
C17	H33	1.090496
C17	H35	1.091617
C17	H34	1.091545
C18	H36	1.080919
C18	C21	1.383096
C19	C21	1.383076
C19	H37	1.080732
C20	H38	1.078887
C22	H39	1.078617

Solvation input


CPCM Dielectric	-0.02735665Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1817.03317237	Eh
Nuclear Repulsion	2174.84090200	Eh
Electronic Energy	-3991.87407437	Eh
One Electron Energy	-6815.17487786	Eh
Two Electron Energy	2823.30080349	Eh
Potential Energy	-3628.96882885	Eh
Kinetic Energy	1811.93565648	Eh
Virial Ratio	2.00281330
Dispersion correction	-0.021954685	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.80097	35.76493	-1.03603
y	-16.81366	15.36414	-1.44952
z	13.52177	-12.69042	0.83135
μ [Debye]			4.99746

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03317237	Eh
Final Single Point Energy	-1817.05512705
CPCM Dielectric	-0.02735665	Eh
Nuclear Repulsion	2174.840902	Eh
Dispersion correction	-0.021954685	Eh

Report data

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