propiconazole_RS_CONF192_water

Title:	propiconazole_RS_CONF192_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434557
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_CONF192_water
Cl	1.724924	2.310852	0.862358
Cl	5.373099	-1.385248	-0.327457
O	-1.264844	-0.880753	-0.260876
O	-0.766285	0.773432	1.180928
N	-2.084798	1.745603	-1.089034
N	-3.147604	1.121443	-1.605127
N	-3.794950	2.862378	-0.343982
C	-0.445436	0.229618	-0.073991
C	-1.821359	-1.270187	0.992124
C	-1.855801	0.052149	1.734045
C	-3.179664	-1.899721	0.779584
C	-0.749072	1.225693	-1.205137
C	1.030344	-0.152258	-0.107637
C	-3.159554	-3.224665	0.023191
C	2.052653	0.710991	0.284662
C	1.403173	-1.406429	-0.579699
C	-2.471556	-4.353746	0.776829
C	3.387533	0.341632	0.221555
C	2.727924	-1.803640	-0.650769
C	-2.488384	2.766298	-0.330209
C	3.711716	-0.919785	-0.246190
C	-4.141565	1.827279	-1.134080
H	-1.140285	-1.965567	1.498707
H	-2.801044	0.584228	1.573238
H	-1.702791	-0.060279	2.807069
H	-3.813267	-1.179472	0.253961
H	-3.631609	-2.052186	1.764636
H	-0.640870	0.734418	-2.170587
H	-0.054887	2.063313	-1.187909
H	-2.687860	-3.087566	-0.953124
H	-4.192941	-3.512506	-0.182816
H	0.641210	-2.101242	-0.902512
H	-2.932821	-4.513997	1.753448
H	-2.540574	-5.291482	0.224477
H	-1.411015	-4.157853	0.943131
H	4.159454	1.031316	0.533390
H	2.980470	-2.788369	-1.017521
H	-1.804601	3.419583	0.187953
H	-5.165312	1.592323	-1.379689

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	1.732251
Cl2	C21	1.727268
O3	C8	1.392580
O3	C9	1.425264
O4	C8	1.404813
O4	C10	1.418884
N5	N6	1.336220
N5	C20	1.334360
N5	C12	1.438037
N6	C22	1.306923
N7	C20	1.310166
N7	C22	1.347526
C8	C13	1.524758
C8	C12	1.537482
C9	C11	1.512111
C9	C10	1.516643
C9	H23	1.097288
C10	H25	1.089694
C10	H24	1.096563
C11	H26	1.093842
C11	H27	1.094453
C11	C14	1.525782
C12	H28	1.088647
C12	H29	1.088024
C13	C15	1.394350
C13	C16	1.390967
C14	C17	1.521885
C14	H30	1.092924
C14	H31	1.092328
C15	C18	1.386475
C16	C19	1.384844
C16	H32	1.080537
C17	H33	1.091893
C17	H34	1.090507
C17	H35	1.091228
C18	H36	1.081095
C18	C21	1.383854
C19	H37	1.080730
C19	C21	1.383015
C20	H38	1.078347
C22	H39	1.078696

Solvation input


CPCM Dielectric	-0.02571386Eh
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	-1817.03462065	Eh
Nuclear Repulsion	2170.58190507	Eh
Electronic Energy	-3987.61652572	Eh
One Electron Energy	-6806.53193297	Eh
Two Electron Energy	2818.91540725	Eh
Potential Energy	-3628.96518485	Eh
Kinetic Energy	1811.93056420	Eh
Virial Ratio	2.00281692
Dispersion correction	-0.022328161	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.44727	34.95315	0.50588
y	-20.99848	19.81014	-1.18834
z	2.76515	-2.38190	0.38325
μ [Debye]			3.42431

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03462065	Eh
Final Single Point Energy	-1817.05694881
CPCM Dielectric	-0.02571386	Eh
Nuclear Repulsion	2170.58190507	Eh
Dispersion correction	-0.022328161	Eh

Report data

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