propiconazole_RS_CONF68_water

Title:	propiconazole_RS_CONF68_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206878
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_CONF68_water
Cl	0.570773	-1.339014	-2.292430
Cl	4.795763	0.787155	0.157809
O	-1.583504	-1.410610	-0.272010
O	-1.733061	0.183674	1.268674
N	-1.298451	2.169327	-0.903094
N	-0.281098	2.593596	-1.658323
N	-0.783232	4.117222	-0.089189
C	-1.183907	-0.106208	0.016530
C	-1.767233	-2.119377	0.955279
C	-1.652580	-1.018436	2.019745
C	-3.114551	-2.818970	0.928902
C	-1.813766	0.829571	-1.020422
C	0.336707	0.050328	0.050382
C	-3.339768	-3.749907	2.117770
C	1.180383	-0.450650	-0.937616
C	0.923400	0.803360	1.063516
C	-2.432173	-4.972310	2.129299
C	2.550196	-0.236655	-0.909700
C	2.286335	1.038593	1.115210
C	-1.573697	3.079381	0.032926
C	3.090511	0.508990	0.122572
C	-0.014256	3.760593	-1.135577
H	-0.957219	-2.845586	1.067634
H	-2.470779	-1.024728	2.739895
H	-0.709861	-1.080998	2.570658
H	-3.198556	-3.396053	0.003300
H	-3.902674	-2.060360	0.902081
H	-2.895263	0.842492	-0.886031
H	-1.604360	0.479301	-2.027957
H	-4.380290	-4.080481	2.096369
H	-3.225612	-3.197748	3.055648
H	0.304169	1.229313	1.840440
H	-2.686599	-5.638207	2.954527
H	-2.529474	-5.543472	1.204199
H	-1.379771	-4.709560	2.243897
H	3.181386	-0.641278	-1.688300
H	2.705585	1.627832	1.918338
H	-2.359875	2.958083	0.760674
H	0.767557	4.389027	-1.532053

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	1.730993
Cl2	C21	1.728150
O3	C9	1.429106
O3	C8	1.394417
O4	C10	1.419737
O4	C8	1.397665
N5	C12	1.440230
N5	N6	1.336182
N5	C20	1.334201
N6	C22	1.306273
N7	C22	1.346639
N7	C20	1.310290
C8	C12	1.532212
C8	C13	1.529025
C9	C10	1.535677
C9	C11	1.518352
C9	H23	1.093675
C10	H25	1.093681
C10	H24	1.090002
C11	C14	1.526687
C11	H27	1.094233
C11	H26	1.093993
C12	H28	1.089892
C12	H29	1.087045
C13	C15	1.392447
C13	C16	1.392015
C14	C17	1.522541
C14	H31	1.094315
C14	H30	1.091981
C15	C18	1.386709
C16	C19	1.384052
C16	H32	1.080969
C17	H34	1.091560
C17	H35	1.090743
C17	H33	1.090483
C18	C21	1.383298
C18	H36	1.080897
C19	C21	1.382935
C19	H37	1.080735
C20	H38	1.078149
C22	H39	1.078589

Solvation input


CPCM Dielectric	-0.02696816Eh
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	-1817.03282515	Eh
Nuclear Repulsion	2191.59168015	Eh
Electronic Energy	-4008.62450529	Eh
One Electron Energy	-6848.89062380	Eh
Two Electron Energy	2840.26611851	Eh
Potential Energy	-3628.96502099	Eh
Kinetic Energy	1811.93219584	Eh
Virial Ratio	2.00281502
Dispersion correction	-0.022545858	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.04752	29.69227	-1.35525
y	-20.41829	18.77464	-1.64365
z	19.05648	-17.50075	1.55573
μ [Debye]			6.70505

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03282515	Eh
Final Single Point Energy	-1817.05537101
CPCM Dielectric	-0.02696816	Eh
Nuclear Repulsion	2191.59168015	Eh
Dispersion correction	-0.022545858	Eh

Report data

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