propiconazole_RS_CONF322_water

Title:	propiconazole_RS_CONF322_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434533
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_RS_CONF322_water
Cl	-0.540615	-0.747003	-1.630116
Cl	4.731857	-0.172730	-1.332697
O	-1.633069	-0.477153	1.013905
O	-0.480992	0.275552	2.753861
N	-1.251625	2.225994	-0.240654
N	-2.369323	2.016869	-0.941641
N	-0.755245	2.845899	-2.263379
C	-0.649712	0.429588	1.366572
C	-1.368215	-1.652323	1.772643
C	-0.787674	-1.077771	3.071984
C	-2.638815	-2.451928	1.950093
C	-1.137272	1.865751	1.147372
C	0.680948	0.188967	0.646962
C	-3.232436	-2.996673	0.653934
C	0.813250	-0.288519	-0.656471
C	1.851500	0.556044	1.308736
C	-2.344751	-4.009155	-0.055903
C	2.055728	-0.407522	-1.265540
C	3.100270	0.454823	0.722927
C	-0.300441	2.708272	-1.043509
C	3.188780	-0.032552	-0.569174
C	-2.021424	2.403717	-2.139657
H	-0.607084	-2.255845	1.263337
H	-1.509724	-1.087422	3.891677
H	0.107268	-1.616248	3.389262
H	-3.375739	-1.830019	2.466988
H	-2.412179	-3.284582	2.622998
H	-0.436064	2.551394	1.621175
H	-2.108421	1.999376	1.621155
H	-3.464004	-2.171831	-0.024004
H	-4.188483	-3.467206	0.893689
H	1.791960	0.940294	2.317415
H	-1.420515	-3.562503	-0.423708
H	-2.073570	-4.832521	0.607755
H	-2.856683	-4.438454	-0.917871
H	2.128916	-0.784978	-2.275757
H	3.983869	0.752224	1.269498
H	0.687722	2.965892	-0.694868
H	-2.715393	2.372554	-2.964741

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	1.729492
Cl2	C21	1.727340
O3	C9	1.423677
O3	C8	1.383309
O4	C10	1.423636
O4	C8	1.405975
N5	N6	1.335801
N5	C12	1.438564
N5	C20	1.334885
N6	C22	1.306112
N7	C20	1.309149
N7	C22	1.346864
C8	C13	1.531794
C8	C12	1.532425
C9	C10	1.534739
C9	C11	1.511715
C9	H23	1.096792
C10	H25	1.091579
C10	H24	1.092404
C11	H26	1.094079
C11	H27	1.094293
C11	C14	1.526159
C12	H29	1.088787
C12	H28	1.089169
C13	C15	1.394430
C13	C16	1.393873
C14	H31	1.092204
C14	C17	1.522161
C14	H30	1.092515
C15	C18	1.388841
C16	H32	1.081030
C16	C19	1.383056
C17	H34	1.091748
C17	H33	1.090409
C17	H35	1.090578
C18	H36	1.080911
C18	C21	1.381787
C19	H37	1.080710
C19	C21	1.383797
C20	H38	1.079067
C22	H39	1.078577

Solvation input


CPCM Dielectric	-0.03030089Eh
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	-1817.03202962	Eh
Nuclear Repulsion	2240.94921620	Eh
Electronic Energy	-4057.98124582	Eh
One Electron Energy	-6947.75536689	Eh
Two Electron Energy	2889.77412108	Eh
Potential Energy	-3628.97383793	Eh
Kinetic Energy	1811.94180831	Eh
Virial Ratio	2.00280926
Dispersion correction	-0.023887776	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.05944	23.71111	0.65167
y	-15.14119	14.30869	-0.83250
z	17.58553	-15.14804	2.43750
μ [Debye]			6.75331

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03202962	Eh
Final Single Point Energy	-1817.05591739
CPCM Dielectric	-0.03030089	Eh
Nuclear Repulsion	2240.9492162	Eh
Dispersion correction	-0.023887776	Eh

Report data

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