propiconazole_RR_CONF142_water

Title:	propiconazole_RR_CONF142_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207186
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_CONF142_water
Cl	-0.015615	-1.128836	2.124525
Cl	0.627685	-5.215390	-1.228582
O	-0.707717	1.153505	0.341319
O	0.373154	1.422125	-1.581627
N	1.641210	2.666959	0.648732
N	1.204739	3.138345	1.819134
N	1.644092	4.826400	0.406677
C	0.437784	0.767061	-0.348632
C	-1.747718	1.392731	-0.605312
C	-0.995653	1.516650	-1.939338
C	-2.790440	0.289033	-0.618159
C	1.694863	1.256613	0.371465
C	0.501403	-0.750087	-0.536309
C	-3.513098	0.073742	0.706959
C	0.289356	-1.654677	0.503213
C	0.786353	-1.280742	-1.790473
C	-4.348043	1.263886	1.157413
C	0.327440	-3.025676	0.301113
C	0.828825	-2.645239	-2.023011
C	1.888279	3.681016	-0.180644
C	0.590496	-3.508132	-0.968889
C	1.228696	4.429523	1.623961
H	-2.209548	2.344783	-0.333507
H	-1.274336	0.718921	-2.636133
H	-1.159219	2.474158	-2.431919
H	-2.321677	-0.646759	-0.937978
H	-3.519897	0.543406	-1.394728
H	2.563219	1.047626	-0.252728
H	1.839633	0.735302	1.313878
H	-2.787486	-0.186061	1.480922
H	-4.163060	-0.798075	0.600971
H	0.976872	-0.615788	-2.620895
H	-5.073976	1.549684	0.393608
H	-4.903817	1.030029	2.066124
H	-3.736693	2.141256	1.373667
H	0.153834	-3.703299	1.125328
H	1.043317	-3.020697	-3.013446
H	2.260582	3.545789	-1.182936
H	0.940439	5.120595	2.400356

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	1.731522
Cl2	C21	1.727297
O3	C9	1.426514
O3	C8	1.391957
O4	C10	1.417930
O4	C8	1.397699
N5	C12	1.438343
N5	N6	1.335123
N5	C20	1.333124
N6	C22	1.306065
N7	C22	1.346048
N7	C20	1.310144
C8	C13	1.530035
C8	C12	1.529199
C9	C10	1.536419
C9	C11	1.518415
C9	H23	1.092505
C10	H24	1.095244
C10	H25	1.089133
C11	C14	1.524638
C11	H27	1.095387
C11	H26	1.094408
C12	H28	1.089649
C12	H29	1.086676
C13	C15	1.394221
C13	C16	1.391301
C14	C17	1.522000
C14	H31	1.092588
C14	H30	1.092259
C15	C18	1.386338
C16	C19	1.384821
C16	H32	1.080769
C17	H33	1.091814
C17	H35	1.091005
C17	H34	1.090564
C18	C21	1.383787
C18	H36	1.081038
C19	C21	1.382953
C19	H37	1.080711
C20	H38	1.077722
C22	H39	1.078639

Solvation input


CPCM Dielectric	-0.02897395Eh
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	-1817.03388394	Eh
Nuclear Repulsion	2194.68948407	Eh
Electronic Energy	-4011.72336801	Eh
One Electron Energy	-6854.85397078	Eh
Two Electron Energy	2843.13060277	Eh
Potential Energy	-3628.97833860	Eh
Kinetic Energy	1811.94445466	Eh
Virial Ratio	2.00280882
Dispersion correction	-0.022737004	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.84394	20.39118	-0.45276
y	20.16187	-21.34603	-1.18417
z	-4.84444	2.90392	-1.94053
μ [Debye]			5.89176

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03388394	Eh
Final Single Point Energy	-1817.05662094
CPCM Dielectric	-0.02897395	Eh
Nuclear Repulsion	2194.68948407	Eh
Dispersion correction	-0.022737004	Eh

Report data

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