propiconazole_RR_CONF211_water

Title:	propiconazole_RR_CONF211_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207149
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_CONF211_water
Cl	0.526124	-1.302157	2.349231
Cl	1.566615	-5.386266	-0.908949
O	-0.801276	0.672863	0.628664
O	-0.078821	1.039186	-1.466960
N	1.284029	2.620524	0.422508
N	0.842150	3.116776	1.581625
N	0.832878	4.703384	-0.006727
C	0.279873	0.479560	-0.234453
C	-1.792905	1.482316	-0.000781
C	-1.479104	1.257366	-1.471015
C	-3.167690	1.042406	0.469687
C	1.541026	1.217265	0.242147
C	0.583008	-1.008302	-0.370106
C	-4.272157	2.060796	0.204436
C	0.708037	-1.864958	0.722827
C	0.792260	-1.552579	-1.633325
C	-4.522213	2.382977	-1.261983
C	1.005412	-3.210526	0.566573
C	1.093330	-2.891448	-1.818298
C	1.258627	3.572447	-0.512656
C	1.192870	-3.711811	-0.709336
C	0.589715	4.361560	1.273445
H	-1.635842	2.535730	0.271297
H	-2.012992	0.386223	-1.868435
H	-1.686553	2.116685	-2.105561
H	-3.115565	0.872161	1.547566
H	-3.421000	0.080891	0.012041
H	2.330064	1.096638	-0.499815
H	1.908396	0.812024	1.181783
H	-4.046881	2.983904	0.746016
H	-5.193564	1.672565	0.643724
H	0.720460	-0.918701	-2.505152
H	-3.691670	2.925758	-1.715077
H	-4.690724	1.478498	-1.849724
H	-5.404979	3.013728	-1.373027
H	1.090805	-3.853782	1.431204
H	1.248084	-3.280660	-2.814621
H	1.577586	3.407276	-1.528962
H	0.222703	5.060049	2.008870

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	1.730615
Cl2	C21	1.727232
O3	C9	1.426444
O3	C8	1.396861
O4	C10	1.417184
O4	C8	1.400327
N5	C12	1.437955
N5	N6	1.336067
N5	C20	1.334666
N6	C22	1.306976
N7	C22	1.347150
N7	C20	1.310055
C8	C12	1.536835
C8	C13	1.524476
C9	C10	1.520086
C9	C11	1.518188
C9	H23	1.099262
C10	H24	1.096298
C10	H25	1.088169
C11	C14	1.525557
C11	H27	1.094585
C11	H26	1.092485
C12	H28	1.089789
C12	H29	1.087243
C13	C15	1.394272
C13	C16	1.391311
C14	C17	1.522075
C14	H30	1.093703
C14	H31	1.092103
C15	C18	1.386867
C16	C19	1.384712
C16	H32	1.080296
C17	H34	1.091750
C17	H33	1.090737
C17	H35	1.090621
C18	C21	1.383608
C18	H36	1.081044
C19	C21	1.383004
C19	H37	1.080784
C20	H38	1.077912
C22	H39	1.078626

Solvation input


CPCM Dielectric	-0.02700533Eh
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	-1817.03353070	Eh
Nuclear Repulsion	2165.34310936	Eh
Electronic Energy	-3982.37664006	Eh
One Electron Energy	-6796.19384387	Eh
Two Electron Energy	2813.81720380	Eh
Potential Energy	-3628.96414236	Eh
Kinetic Energy	1811.93061166	Eh
Virial Ratio	2.00281629
Dispersion correction	-0.021910296	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.05903	26.59842	-0.46061
y	28.16886	-28.82383	-0.65497
z	-9.93698	8.38245	-1.55454
μ [Debye]			4.44468

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.0335307	Eh
Final Single Point Energy	-1817.055441
CPCM Dielectric	-0.02700533	Eh
Nuclear Repulsion	2165.34310936	Eh
Dispersion correction	-0.021910296	Eh

Report data

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