propiconazole_RS_CONF260_water

Title:	propiconazole_RS_CONF260_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206930
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
propiconazole_RS_CONF260_water
Cl	1.724280	2.392713	0.728582
Cl	5.478162	-1.231827	-0.341097
O	-1.154213	-0.976738	-0.127347
O	-0.740050	0.789077	1.162423
N	-2.173584	1.453441	-1.184815
N	-2.608167	2.561481	-0.578123
N	-4.339163	1.341250	-1.321329
C	-0.393912	0.193332	-0.047353
C	-1.526075	-1.389912	1.191037
C	-0.950640	-0.275983	2.071042
C	-3.033459	-1.528107	1.288700
C	-0.780453	1.099436	-1.217299
C	1.098752	-0.135200	-0.112306
C	-3.650598	-2.532830	0.321113
C	2.096457	0.779024	0.223309
C	1.509478	-1.393912	-0.540562
C	-3.182293	-3.964501	0.537655
C	3.442414	0.451673	0.156947
C	2.845577	-1.748434	-0.618254
C	-3.213759	0.734681	-1.607908
C	3.803463	-0.816815	-0.261500
C	-3.904691	2.449024	-0.690314
H	-1.038046	-2.342474	1.416272
H	-1.639097	0.059527	2.846196
H	-0.013653	-0.580254	2.548630
H	-3.491626	-0.544443	1.145181
H	-3.266483	-1.828914	2.314948
H	-0.567588	0.583251	-2.152720
H	-0.198057	2.017245	-1.212121
H	-3.451396	-2.232769	-0.709920
H	-4.735763	-2.491577	0.436957
H	0.767794	-2.127002	-0.822903
H	-3.709549	-4.652817	-0.122622
H	-2.117819	-4.086492	0.340909
H	-3.365323	-4.290238	1.561798
H	4.194258	1.178800	0.430059
H	3.126679	-2.737708	-0.950224
H	-3.107732	-0.198009	-2.137192
H	-4.570325	3.204790	-0.303984

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	1.731418
Cl2	C21	1.727191
O3	C9	1.430780
O3	C8	1.397684
O4	C10	1.415729
O4	C8	1.392222
N5	C12	1.437772
N5	N6	1.335923
N5	C20	1.333262
N6	C22	1.306219
N7	C22	1.346889
N7	C20	1.310186
C8	C13	1.529771
C8	C12	1.529448
C9	C10	1.531787
C9	C11	1.516853
C9	H23	1.093745
C10	H25	1.094813
C10	H24	1.089681
C11	C14	1.525304
C11	H26	1.094582
C11	H27	1.094518
C12	H28	1.089390
C12	H29	1.087007
C13	C15	1.394223
C13	C16	1.391566
C14	C17	1.521802
C14	H30	1.092130
C14	H31	1.092110
C15	C18	1.386781
C16	C19	1.384515
C16	H32	1.080385
C17	H35	1.090171
C17	H33	1.089836
C17	H34	1.089356
C18	C21	1.383660
C18	H36	1.081006
C19	C21	1.383016
C19	H37	1.080687
C20	H38	1.077633
C22	H39	1.078657

Solvation input


CPCM Dielectric	-0.02913501Eh
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	-1817.03545435	Eh
Nuclear Repulsion	2175.60047972	Eh
Electronic Energy	-3992.63593407	Eh
One Electron Energy	-6816.58892952	Eh
Two Electron Energy	2823.95299545	Eh
Potential Energy	-3628.98174370	Eh
Kinetic Energy	1811.94628935	Eh
Virial Ratio	2.00280867
Dispersion correction	-0.022652349	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.23854	36.04008	0.80154
y	-21.09996	19.07741	-2.02255
z	3.81734	-3.65252	0.16482
μ [Debye]			5.54574

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03545435	Eh
Final Single Point Energy	-1817.0581067
CPCM Dielectric	-0.02913501	Eh
Nuclear Repulsion	2175.60047972	Eh
Dispersion correction	-0.022652349	Eh

Report data

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