propiconazole_RR_CONF77_water

Title:	propiconazole_RR_CONF77_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434717
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
propiconazole_RR_CONF77_water
Cl	2.475298	-0.619890	-1.839661
Cl	0.632716	-5.396708	-0.376072
O	-0.943037	0.967243	0.656341
O	0.234217	1.252207	-1.228796
N	1.254318	2.593478	1.078581
N	0.669163	3.055781	2.187320
N	1.056548	4.732758	0.747508
C	0.254777	0.626927	0.020230
C	-1.830417	1.587433	-0.275748
C	-1.126387	1.353768	-1.603125
C	-3.217775	0.988979	-0.203888
C	1.422886	1.184734	0.842000
C	0.368482	-0.891395	-0.110463
C	-3.925499	1.207663	1.126379
C	1.324675	-1.518971	-0.908065
C	-0.495704	-1.712407	0.608184
C	-5.328656	0.621037	1.127041
C	1.412183	-2.900289	-0.996574
C	-0.431755	-3.093554	0.538891
C	1.464086	3.600749	0.228831
C	0.527308	-3.676295	-0.269308
C	0.578820	4.335667	1.942855
H	-1.873398	2.659749	-0.047529
H	-1.473557	0.432235	-2.086625
H	-1.240604	2.178699	-2.303860
H	-3.161127	-0.081331	-0.428566
H	-3.809263	1.441430	-1.006691
H	2.369699	1.019602	0.331561
H	1.476740	0.681195	1.804778
H	-3.974744	2.279317	1.340110
H	-3.343171	0.758660	1.934909
H	-1.246311	-1.265474	1.243392
H	-5.834164	0.792789	2.077786
H	-5.944104	1.064164	0.341814
H	-5.306590	-0.457001	0.956883
H	2.161470	-3.359773	-1.625800
H	-1.122952	-3.698526	1.108477
H	1.933353	3.474382	-0.733210
H	0.157065	5.017833	2.664152

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	1.732094
Cl2	C21	1.726942
O3	C9	1.428590
O3	C8	1.398288
O4	C8	1.396948
O4	C10	1.414807
N5	C12	1.438383
N5	N6	1.336201
N5	C20	1.334418
N6	C22	1.306152
N7	C20	1.310175
N7	C22	1.347130
C8	C13	1.528172
C8	C12	1.533275
C9	C11	1.512638
C9	C10	1.520588
C9	H23	1.097175
C10	H25	1.088387
C10	H24	1.097052
C11	C14	1.522599
C11	H27	1.095017
C11	H26	1.095104
C12	H28	1.088242
C12	H29	1.087839
C13	C15	1.394391
C13	C16	1.391881
C14	H30	1.093869
C14	H31	1.092900
C14	C17	1.520848
C15	C18	1.386914
C16	C19	1.384362
C16	H32	1.080115
C17	H33	1.090391
C17	H35	1.091607
C17	H34	1.091659
C18	H36	1.080963
C18	C21	1.383512
C19	C21	1.382959
C19	H37	1.080820
C20	H38	1.077823
C22	H39	1.078655

Solvation input


CPCM Dielectric	-0.02667498Eh
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	-1817.03577864	Eh
Nuclear Repulsion	2160.27139163	Eh
Electronic Energy	-3977.30717027	Eh
One Electron Energy	-6785.77069352	Eh
Two Electron Energy	2808.46352325	Eh
Potential Energy	-3628.97796327	Eh
Kinetic Energy	1811.94218463	Eh
Virial Ratio	2.00281112
Dispersion correction	-0.021702661	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.60535	31.64307	-0.96228
y	20.25489	-21.29943	-1.04455
z	8.25563	-8.96763	-0.71200
μ [Debye]			4.03819

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03577864	Eh
Final Single Point Energy	-1817.0574813
CPCM Dielectric	-0.02667498	Eh
Nuclear Repulsion	2160.27139163	Eh
Dispersion correction	-0.021702661	Eh

Report data

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