propiconazole_RR_CONF166_water

Title:	propiconazole_RR_CONF166_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434758
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_CONF166_water
Cl	-0.226316	-1.428370	2.032780
Cl	1.529863	-5.343425	-1.125758
O	-0.926837	0.727051	0.197586
O	0.332551	1.185543	-1.608463
N	1.184570	2.563742	0.709591
N	0.472386	2.986376	1.758182
N	0.885016	4.687729	0.352943
C	0.332938	0.531734	-0.367575
C	-1.678711	1.630787	-0.605020
C	-1.011691	1.474178	-1.957781
C	-3.145072	1.264395	-0.570542
C	1.445658	1.167668	0.480334
C	0.608639	-0.958760	-0.530562
C	-3.766043	1.278690	0.823622
C	0.388027	-1.891426	0.482142
C	1.143306	-1.430179	-1.725324
C	-3.698889	2.629140	1.522625
C	0.664497	-3.239290	0.306788
C	1.431394	-2.769550	-1.926734
C	1.408187	3.584038	-0.121641
C	1.182571	-3.665772	-0.903254
C	0.321388	4.258473	1.499215
H	-1.541348	2.656464	-0.238481
H	-1.453004	0.655504	-2.538184
H	-1.031211	2.382778	-2.557695
H	-3.277852	0.276164	-1.020136
H	-3.674461	1.974060	-1.214050
H	2.401368	1.065187	-0.033687
H	1.535039	0.674849	1.445523
H	-3.286048	0.518146	1.444105
H	-4.811818	0.976218	0.729548
H	1.342459	-0.737507	-2.530060
H	-2.672737	2.929467	1.741387
H	-4.150358	3.415708	0.914416
H	-4.234519	2.602250	2.472374
H	0.478522	-3.942300	1.106683
H	1.843718	-3.100397	-2.869335
H	1.971377	3.486649	-1.035537
H	-0.207818	4.911958	2.174832

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	1.730987
Cl2	C21	1.727611
O3	C9	1.423457
O3	C8	1.394485
O4	C8	1.402594
O4	C10	1.418563
N5	C12	1.438662
N5	N6	1.336177
N5	C20	1.334899
N6	C22	1.306941
N7	C20	1.310371
N7	C22	1.347545
C8	C12	1.536720
C8	C13	1.524516
C9	H23	1.097831
C9	C11	1.511835
C9	C10	1.516379
C10	H24	1.096290
C10	H25	1.088959
C11	H26	1.093785
C11	C14	1.526271
C11	H27	1.094523
C12	H29	1.087405
C12	H28	1.090001
C13	C15	1.394312
C13	C16	1.391244
C14	H30	1.092621
C14	H31	1.092696
C14	C17	1.522114
C15	C18	1.387055
C16	H32	1.080304
C16	C19	1.384729
C17	H33	1.091348
C17	H35	1.090709
C17	H34	1.091985
C18	C21	1.383651
C18	H36	1.081037
C19	C21	1.382982
C19	H37	1.080725
C20	H38	1.077902
C22	H39	1.078684

Solvation input


CPCM Dielectric	-0.02557781Eh
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	-1817.03423415	Eh
Nuclear Repulsion	2188.66913122	Eh
Electronic Energy	-4005.70336536	Eh
One Electron Energy	-6842.92896895	Eh
Two Electron Energy	2837.22560359	Eh
Potential Energy	-3628.96473225	Eh
Kinetic Energy	1811.93049810	Eh
Virial Ratio	2.00281674
Dispersion correction	-0.022785857	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.18414	21.16646	-0.01768
y	28.58809	-29.13177	-0.54368
z	-3.25878	1.60916	-1.64963
μ [Debye]			4.41510

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03423415	Eh
Final Single Point Energy	-1817.05702
CPCM Dielectric	-0.02557781	Eh
Nuclear Repulsion	2188.66913122	Eh
Dispersion correction	-0.022785857	Eh

Report data

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