propiconazole_RS_CONF70_water

Title:	propiconazole_RS_CONF70_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434522
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_CONF70_water
Cl	-0.297330	-0.330268	-2.006357
Cl	4.928125	-0.120094	-1.078137
O	-1.665115	-0.450781	0.523240
O	-0.667843	-0.104173	2.469918
N	-1.145078	2.372574	-0.171455
N	-0.075124	2.969087	-0.704699
N	-1.770811	2.932751	-2.175625
C	-0.686637	0.321078	1.133552
C	-1.551527	-1.761124	1.068794
C	-0.954724	-1.497151	2.463606
C	-2.907055	-2.434330	1.081744
C	-1.118575	1.787656	1.142830
C	0.700313	0.148634	0.508925
C	-2.824564	-3.870871	1.585393
C	0.956576	-0.116493	-0.834275
C	1.805088	0.340834	1.336940
C	-4.183239	-4.552405	1.611688
C	2.252893	-0.210036	-1.324897
C	3.105624	0.267089	0.873661
C	-2.138273	2.349967	-1.061613
C	3.316317	-0.015006	-0.464713
C	-0.499685	3.282295	-1.900259
H	-0.853804	-2.352351	0.462386
H	-1.661503	-1.701442	3.270585
H	-0.051041	-2.085707	2.637295
H	-3.320251	-2.431341	0.069073
H	-3.591771	-1.856116	1.710800
H	-0.438904	2.370585	1.761631
H	-2.116632	1.860383	1.574696
H	-2.393027	-3.891751	2.590888
H	-2.140791	-4.439945	0.949087
H	1.651631	0.559897	2.384423
H	-4.102866	-5.582363	1.960736
H	-4.874971	-4.032342	2.276719
H	-4.635909	-4.575265	0.618743
H	2.422880	-0.424741	-2.370625
H	3.934353	0.427487	1.548380
H	-3.104780	1.920528	-0.850880
H	0.134337	3.799837	-2.602917

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	1.729669
Cl2	C21	1.727790
O3	C9	1.423914
O3	C8	1.387684
O4	C10	1.422227
O4	C8	1.402521
N5	C20	1.333915
N5	C12	1.438811
N5	N6	1.336031
N6	C22	1.306796
N7	C20	1.309843
N7	C22	1.346762
C8	C13	1.530858
C8	C12	1.528891
C9	C10	1.539921
C9	C11	1.513549
C9	H23	1.097314
C10	H25	1.092341
C10	H24	1.092010
C11	H27	1.094933
C11	C14	1.524506
C11	H26	1.093729
C12	H29	1.089915
C12	H28	1.088427
C13	C16	1.393943
C13	C15	1.392892
C14	H30	1.094386
C14	C17	1.520256
C14	H31	1.093744
C15	C18	1.389208
C16	H32	1.081091
C16	C19	1.382555
C17	H33	1.090462
C17	H34	1.091433
C17	H35	1.091500
C18	H36	1.080991
C18	C21	1.381602
C19	H37	1.080632
C19	C21	1.383913
C20	H38	1.078407
C22	H39	1.078685

Solvation input


CPCM Dielectric	-0.02875097Eh
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	-1817.03376922	Eh
Nuclear Repulsion	2199.92158847	Eh
Electronic Energy	-4016.95535769	Eh
One Electron Energy	-6865.76672152	Eh
Two Electron Energy	2848.81136383	Eh
Potential Energy	-3628.96715639	Eh
Kinetic Energy	1811.93338717	Eh
Virial Ratio	2.00281488
Dispersion correction	-0.022403132	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.96514	29.37122	-0.59391
y	-20.28355	18.69856	-1.58499
z	21.02067	-18.81223	2.20844
μ [Debye]			7.07247

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03376922	Eh
Final Single Point Energy	-1817.05617235
CPCM Dielectric	-0.02875097	Eh
Nuclear Repulsion	2199.92158847	Eh
Dispersion correction	-0.022403132	Eh

Report data

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