propiconazole_RS_CONF11_water

Title:	propiconazole_RS_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206984
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_CONF11_water
Cl	1.589829	1.987595	1.850734
Cl	4.525076	-0.277555	-1.974065
O	-1.577435	-0.950612	0.562867
O	-0.706914	0.156446	2.282546
N	-1.469680	1.564130	-0.991424
N	-0.539617	2.310301	-1.594516
N	-1.718325	1.148844	-3.110012
C	-0.783415	0.151240	0.890595
C	-1.437907	-1.938810	1.588592
C	-0.625698	-1.205895	2.665147
C	-2.806618	-2.393735	2.052677
C	-1.506749	1.425381	0.442056
C	0.588856	0.028550	0.227189
C	-3.643938	-3.046629	0.960858
C	1.682202	0.816529	0.579174
C	0.756780	-0.850061	-0.838764
C	-4.994465	-3.518279	1.477378
C	2.896097	0.724642	-0.084279
C	1.954166	-0.959228	-1.524983
C	-2.150778	0.869920	-1.904901
C	3.018139	-0.166550	-1.135641
C	-0.732542	2.030353	-2.855775
H	-0.875962	-2.792422	1.195322
H	-1.046033	-1.310124	3.665199
H	0.413743	-1.546673	2.689555
H	-3.343837	-1.542986	2.485978
H	-2.654928	-3.110172	2.865978
H	-1.041850	2.307994	0.873968
H	-2.542790	1.390101	0.777770
H	-3.093936	-3.895768	0.544211
H	-3.796693	-2.344908	0.137329
H	-0.070755	-1.468898	-1.154733
H	-4.880948	-4.238228	2.289970
H	-5.586736	-2.684279	1.858477
H	-5.575524	-4.000183	0.690304
H	3.729007	1.346419	0.212816
H	2.046907	-1.651626	-2.349670
H	-2.955069	0.196956	-1.654904
H	-0.139852	2.489580	-3.631131

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	1.731125
Cl2	C21	1.728044
O3	C9	1.431124
O3	C8	1.397122
O4	C10	1.417375
O4	C8	1.394061
N5	C12	1.440656
N5	N6	1.336229
N5	C20	1.334265
N6	C22	1.306279
N7	C22	1.346649
N7	C20	1.310384
C8	C12	1.532265
C8	C13	1.529146
C9	C10	1.534868
C9	C11	1.515157
C9	H23	1.095033
C10	H25	1.094149
C10	H24	1.089793
C11	C14	1.522972
C11	H26	1.095503
C11	H27	1.094418
C12	H29	1.089647
C12	H28	1.087053
C13	C15	1.392914
C13	C16	1.391550
C14	C17	1.520911
C14	H30	1.094136
C14	H31	1.092679
C15	C18	1.386418
C16	C19	1.384394
C16	H32	1.080560
C17	H34	1.091594
C17	H33	1.091567
C17	H35	1.090572
C18	C21	1.383647
C18	H36	1.081023
C19	C21	1.382738
C19	H37	1.080798
C20	H38	1.078083
C22	H39	1.078586

Solvation input


CPCM Dielectric	-0.02638265Eh
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	-1817.03413400	Eh
Nuclear Repulsion	2195.77268865	Eh
Electronic Energy	-4012.80682265	Eh
One Electron Energy	-6857.18586471	Eh
Two Electron Energy	2844.37904205	Eh
Potential Energy	-3628.97090264	Eh
Kinetic Energy	1811.93676864	Eh
Virial Ratio	2.00281321
Dispersion correction	-0.022693031	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.84564	36.89180	-0.95384
y	-23.67346	21.90856	-1.76491
z	10.82751	-9.23182	1.59569
μ [Debye]			6.51560

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.034134	Eh
Final Single Point Energy	-1817.05682703
CPCM Dielectric	-0.02638265	Eh
Nuclear Repulsion	2195.77268865	Eh
Dispersion correction	-0.022693031	Eh

Report data

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