propiconazole_RS_CONF31_water

Title:	propiconazole_RS_CONF31_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434534
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_CONF31_water
Cl	1.143974	-0.218721	-2.411661
Cl	5.780260	-0.417903	0.197674
O	-0.926925	-0.566635	-0.339890
O	-0.642131	0.362241	1.689507
N	-1.922262	2.043285	-0.286574
N	-2.591335	2.583604	0.736326
N	-4.009552	1.954308	-0.885783
C	-0.206707	0.402197	0.356784
C	-1.560854	-1.443480	0.585876
C	-1.715740	-0.555533	1.808355
C	-2.864723	-1.943574	0.003458
C	-0.508432	1.788617	-0.237406
C	1.296456	0.151889	0.299128
C	-3.630759	-2.839298	0.970049
C	1.970880	-0.111754	-0.893277
C	2.063519	0.233986	1.457497
C	-4.953263	-3.306767	0.382432
C	3.345235	-0.291865	-0.932856
C	3.437086	0.058730	1.446703
C	-2.780601	1.660749	-1.233053
C	4.067191	-0.203323	0.243918
C	-3.831261	2.510827	0.327979
H	-0.898452	-2.289630	0.809504
H	-2.676878	-0.027933	1.809746
H	-1.617165	-1.098373	2.747923
H	-2.661764	-2.495493	-0.918263
H	-3.484805	-1.084177	-0.271639
H	-0.111905	1.875521	-1.246869
H	-0.031933	2.559027	0.365942
H	-3.824457	-2.303902	1.904348
H	-3.017316	-3.704805	1.235072
H	1.582781	0.442350	2.401907
H	-5.601595	-2.460151	0.149196
H	-4.801523	-3.868896	-0.540799
H	-5.492284	-3.952152	1.076529
H	3.841069	-0.494918	-1.871715
H	4.000677	0.130190	2.366118
H	-2.470216	1.198802	-2.156408
H	-4.646017	2.883682	0.928465

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	1.732254
Cl2	C21	1.727075
O3	C9	1.423996
O3	C8	1.393809
O4	C8	1.402619
O4	C10	1.417417
N5	C20	1.333755
N5	N6	1.336386
N5	C12	1.437424
N6	C22	1.307463
N7	C22	1.347115
N7	C20	1.310379
C8	C12	1.538265
C8	C13	1.524952
C9	H23	1.097614
C9	C11	1.513069
C9	C10	1.518846
C10	H25	1.089578
C10	H24	1.096426
C11	H27	1.094871
C11	H26	1.093333
C11	C14	1.524280
C12	H29	1.088399
C12	H28	1.088026
C13	C16	1.391741
C13	C15	1.395057
C14	C17	1.520802
C14	H31	1.093459
C14	H30	1.094113
C15	C18	1.386672
C16	C19	1.384745
C16	H32	1.080016
C17	H35	1.090338
C17	H33	1.091555
C17	H34	1.091499
C18	H36	1.080989
C18	C21	1.383422
C19	H37	1.080771
C19	C21	1.382894
C20	H38	1.078109
C22	H39	1.078625

Solvation input


CPCM Dielectric	-0.02533650Eh
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	-1817.03537242	Eh
Nuclear Repulsion	2158.26235608	Eh
Electronic Energy	-3975.29772850	Eh
One Electron Energy	-6781.84416345	Eh
Two Electron Energy	2806.54643495	Eh
Potential Energy	-3628.96594820	Eh
Kinetic Energy	1811.93057578	Eh
Virial Ratio	2.00281732
Dispersion correction	-0.021899348	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.23676	39.83715	0.60039
y	-13.08271	12.06944	-1.01326
z	11.19872	-10.66489	0.53384
μ [Debye]			3.28684

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03537242	Eh
Final Single Point Energy	-1817.05727177
CPCM Dielectric	-0.0253365	Eh
Nuclear Repulsion	2158.26235608	Eh
Dispersion correction	-0.021899348	Eh

Report data

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