propiconazole_RR_CONF193_water

Title:	propiconazole_RR_CONF193_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207157
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_CONF193_water
Cl	0.000527	-0.562836	1.774489
Cl	2.223507	-4.127884	-1.476889
O	-1.454289	1.340069	0.112388
O	-1.046369	1.601942	-2.057025
N	1.391040	2.165322	0.599666
N	0.999265	2.636624	1.785675
N	2.909210	1.474334	1.993195
C	-0.438764	1.273225	-0.838546
C	-2.699243	1.035812	-0.527892
C	-2.331950	1.006283	-2.015294
C	-3.299295	-0.267060	-0.037744
C	0.615219	2.359492	-0.595531
C	0.204697	-0.115575	-0.927964
C	-3.750178	-0.259614	1.420161
C	0.432878	-0.969013	0.150876
C	0.652139	-0.543948	-2.177345
C	-4.940590	0.649511	1.691297
C	1.049295	-2.203162	-0.013253
C	1.271773	-1.765579	-2.367985
C	2.522206	1.471780	0.742314
C	1.459913	-2.591759	-1.274142
C	1.937740	2.197318	2.581235
H	-3.376309	1.868837	-0.320027
H	-2.303311	-0.017642	-2.405166
H	-3.009273	1.592307	-2.633681
H	-2.579605	-1.074265	-0.204322
H	-4.159936	-0.492234	-0.677911
H	0.127539	3.331213	-0.535234
H	1.299002	2.379588	-1.443471
H	-2.913409	0.019917	2.064524
H	-4.014622	-1.282330	1.699860
H	0.510441	0.092189	-3.039879
H	-5.263872	0.571290	2.729954
H	-4.711669	1.700496	1.507102
H	-5.792356	0.384393	1.061553
H	1.206522	-2.847244	0.840433
H	1.597177	-2.061468	-3.355148
H	3.035177	1.007749	-0.086395
H	1.925771	2.413350	3.638245

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	1.728591
Cl2	C21	1.727386
O3	C9	1.432634
O3	C8	1.392851
O4	C10	1.417487
O4	C8	1.400689
N5	C12	1.438088
N5	N6	1.335002
N5	C20	1.334498
N6	C22	1.306385
N7	C22	1.346199
N7	C20	1.309382
C8	C13	1.533233
C8	C12	1.532942
C9	C10	1.532364
C9	C11	1.515844
C9	H23	1.093415
C10	H24	1.096012
C10	H25	1.088390
C11	C14	1.526053
C11	H27	1.096002
C11	H26	1.094204
C12	H29	1.089479
C12	H28	1.088903
C13	C16	1.394511
C13	C15	1.394388
C14	C17	1.522204
C14	H31	1.092753
C14	H30	1.092485
C15	C18	1.389256
C16	C19	1.382994
C16	H32	1.081071
C17	H35	1.091957
C17	H34	1.091285
C17	H33	1.090614
C18	C21	1.381831
C18	H36	1.080899
C19	C21	1.383641
C19	H37	1.080708
C20	H38	1.079455
C22	H39	1.078927

Solvation input


CPCM Dielectric	-0.03173683Eh
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	-1817.03170095	Eh
Nuclear Repulsion	2242.11020045	Eh
Electronic Energy	-4059.14190140	Eh
One Electron Energy	-6950.15206886	Eh
Two Electron Energy	2891.01016745	Eh
Potential Energy	-3628.96109154	Eh
Kinetic Energy	1811.92939059	Eh
Virial Ratio	2.00281595
Dispersion correction	-0.023970171	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.52507	28.19365	-1.33142
y	13.81495	-13.98233	-0.16738
z	-1.07486	-1.37275	-2.44761
μ [Debye]			7.09497

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03170095	Eh
Final Single Point Energy	-1817.05567112
CPCM Dielectric	-0.03173683	Eh
Nuclear Repulsion	2242.11020045	Eh
Dispersion correction	-0.023970171	Eh

Report data

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