propiconazole_RR_CONF148_water

Title:	propiconazole_RR_CONF148_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207181
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_RR_CONF148_water
Cl	0.547260	-1.194249	2.277867
Cl	1.248098	-5.333116	-1.002045
O	-0.648444	0.878899	0.581021
O	0.075837	1.196385	-1.519059
N	1.507252	2.667368	0.462217
N	1.192461	3.101980	1.685802
N	1.087343	4.784644	0.204059
C	0.409807	0.610868	-0.293315
C	-1.708667	1.526355	-0.118411
C	-1.336689	1.286670	-1.572046
C	-3.048688	0.950203	0.286441
C	1.709760	1.271451	0.182898
C	0.613953	-0.894110	-0.439941
C	-4.204294	1.647897	-0.422335
C	0.676637	-1.763056	0.648560
C	0.779651	-1.446400	-1.706057
C	-5.556987	1.082829	-0.018892
C	0.869201	-3.126452	0.485467
C	0.974001	-2.803950	-1.898470
C	1.426577	3.676534	-0.407287
C	1.011416	-3.634847	-0.793605
C	0.955968	4.370017	1.479013
H	-1.682641	2.600618	0.109195
H	-1.778956	0.358144	-1.954797
H	-1.607538	2.104503	-2.237080
H	-3.174151	1.050007	1.368012
H	-3.063155	-0.120838	0.060675
H	2.470284	1.167411	-0.590718
H	2.090575	0.797603	1.084039
H	-4.088099	1.557531	-1.506587
H	-4.172701	2.718473	-0.200765
H	0.756368	-0.804380	-2.574907
H	-5.638174	0.025684	-0.277720
H	-5.720241	1.172141	1.056534
H	-6.370963	1.607215	-0.520314
H	0.907896	-3.778310	1.346924
H	1.093982	-3.199309	-2.897130
H	1.644392	3.568840	-1.457394
H	0.685181	5.030665	2.287531

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	1.730584
Cl2	C21	1.727305
O3	C9	1.425650
O3	C8	1.398642
O4	C10	1.416400
O4	C8	1.398862
N5	C12	1.437920
N5	N6	1.336092
N5	C20	1.334527
N6	C22	1.306372
N7	C22	1.347102
N7	C20	1.310241
C8	C12	1.533958
C8	C13	1.525822
C9	C10	1.519497
C9	C11	1.513774
C9	H23	1.098418
C10	H24	1.097387
C10	H25	1.088338
C11	C14	1.524653
C11	H27	1.094673
C11	H26	1.093388
C12	H28	1.089818
C12	H29	1.087018
C13	C15	1.394213
C13	C16	1.391233
C14	C17	1.520476
C14	H30	1.094198
C14	H31	1.093720
C15	C18	1.386553
C16	C19	1.384824
C16	H32	1.080570
C17	H34	1.091407
C17	H33	1.091393
C17	H35	1.090395
C18	C21	1.383733
C18	H36	1.080983
C19	C21	1.382938
C19	H37	1.080753
C20	H38	1.077853
C22	H39	1.078649

Solvation input


CPCM Dielectric	-0.02850994Eh
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	-1817.03613701	Eh
Nuclear Repulsion	2156.47638530	Eh
Electronic Energy	-3973.51252231	Eh
One Electron Energy	-6778.41085325	Eh
Two Electron Energy	2804.89833094	Eh
Potential Energy	-3628.97148799	Eh
Kinetic Energy	1811.93535098	Eh
Virial Ratio	2.00281510
Dispersion correction	-0.021322377	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.43149	27.86107	-0.57041
y	23.77700	-24.56683	-0.78984
z	-8.23391	6.39984	-1.83407
μ [Debye]			5.27875

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03613701	Eh
Final Single Point Energy	-1817.05745939
CPCM Dielectric	-0.02850994	Eh
Nuclear Repulsion	2156.4763853	Eh
Dispersion correction	-0.021322377	Eh

Report data

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