propiconazole_RS_CONF235_water

Title:	propiconazole_RS_CONF235_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206935
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_CONF235_water
Cl	1.123263	-0.447060	-2.442170
Cl	5.627527	-0.532485	0.398185
O	-1.039766	-0.552792	-0.445353
O	-0.849171	0.497859	1.507700
N	-2.001834	2.138980	-0.473307
N	-2.554851	2.892450	0.481536
N	-4.120551	2.168867	-0.954960
C	-0.337315	0.458149	0.211964
C	-1.573323	-1.465717	0.514473
C	-1.164688	-0.841237	1.852150
C	-3.075454	-1.586480	0.319522
C	-0.603893	1.804084	-0.464977
C	1.167783	0.184610	0.221787
C	-3.707755	-2.707893	1.140454
C	1.884243	-0.220687	-0.903084
C	1.888856	0.384179	1.395649
C	-3.297423	-4.106801	0.699661
C	3.252645	-0.443610	-0.858078
C	3.253803	0.167044	1.470745
C	-2.946982	1.704710	-1.307892
C	3.924451	-0.251912	0.335942
C	-3.817848	2.882714	0.146666
H	-1.088493	-2.436493	0.380833
H	-1.966547	-0.825435	2.589943
H	-0.303004	-1.351138	2.293023
H	-3.282984	-1.757867	-0.740801
H	-3.543035	-0.632207	0.580696
H	-0.242528	1.782371	-1.491521
H	-0.064144	2.594797	0.052043
H	-4.792958	-2.615557	1.061556
H	-3.477477	-2.574707	2.202025
H	1.374879	0.719860	2.285224
H	-2.232451	-4.293932	0.842879
H	-3.834476	-4.867321	1.267366
H	-3.520043	-4.267731	-0.356825
H	3.782368	-0.760843	-1.745386
H	3.778667	0.326133	2.401997
H	-2.738586	1.081632	-2.162285
H	-4.555328	3.424078	0.718095

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	1.731797
Cl2	C21	1.727155
O3	C9	1.428069
O3	C8	1.395530
O4	C10	1.418229
O4	C8	1.393738
N5	C12	1.437520
N5	N6	1.336140
N5	C20	1.333577
N6	C22	1.306673
N7	C22	1.347140
N7	C20	1.310445
C8	C12	1.529985
C8	C13	1.529784
C9	C10	1.531776
C9	C11	1.519535
C9	H23	1.093310
C10	H25	1.094014
C10	H24	1.089755
C11	C14	1.526860
C11	H27	1.094295
C11	H26	1.093950
C12	H28	1.088508
C12	H29	1.088056
C13	C15	1.393885
C13	C16	1.392022
C14	C17	1.523028
C14	H31	1.094395
C14	H30	1.091978
C15	C18	1.387171
C16	C19	1.384149
C16	H32	1.080832
C17	H35	1.091614
C17	H33	1.090731
C17	H34	1.090461
C18	C21	1.383385
C18	H36	1.080999
C19	C21	1.383138
C19	H37	1.080751
C20	H38	1.077795
C22	H39	1.078649

Solvation input


CPCM Dielectric	-0.02734050Eh
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	-1817.03446820	Eh
Nuclear Repulsion	2162.05286166	Eh
Electronic Energy	-3979.08732986	Eh
One Electron Energy	-6789.32783392	Eh
Two Electron Energy	2810.24050405	Eh
Potential Energy	-3628.96261268	Eh
Kinetic Energy	1811.92814448	Eh
Virial Ratio	2.00281817
Dispersion correction	-0.021892524	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.14357	35.06264	0.91907
y	-14.08939	12.82869	-1.26070
z	12.34697	-11.67103	0.67594
μ [Debye]			4.32177

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.0344682	Eh
Final Single Point Energy	-1817.05636072
CPCM Dielectric	-0.0273405	Eh
Nuclear Repulsion	2162.05286166	Eh
Dispersion correction	-0.021892524	Eh

Report data

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