propiconazole_RR_CONF20_water

Title:	propiconazole_RR_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207152
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_CONF20_water
Cl	0.252532	-0.157133	1.979930
Cl	1.730280	-4.368835	-0.897877
O	-1.180590	1.630915	0.212229
O	-1.010297	1.561656	-2.001507
N	1.724719	2.255804	0.308911
N	2.769436	1.424564	0.352538
N	2.563036	2.532233	2.293425
C	-0.292380	1.334804	-0.820386
C	-2.508195	1.342534	-0.232559
C	-2.334221	1.125816	-1.743577
C	-3.120417	0.150236	0.479093
C	0.859915	2.344057	-0.835473
C	0.206666	-0.111371	-0.767546
C	-4.570140	-0.065876	0.057788
C	0.462558	-0.828102	0.400300
C	0.468179	-0.755442	-1.974953
C	-5.196549	-1.276040	0.732337
C	0.924447	-2.136635	0.365109
C	0.936818	-2.055485	-2.039098
C	1.610549	2.897259	1.472490
C	1.155342	-2.739665	-0.857002
C	3.232179	1.624163	1.558310
H	-3.111910	2.232619	-0.032749
H	-2.457230	0.071501	-2.018051
H	-3.018572	1.720016	-2.346666
H	-3.076134	0.309131	1.559432
H	-2.534764	-0.749785	0.265304
H	0.442292	3.350230	-0.871272
H	1.460630	2.198655	-1.731896
H	-4.632430	-0.190736	-1.027584
H	-5.152949	0.829168	0.293602
H	0.298102	-0.230500	-2.904469
H	-6.237485	-1.401819	0.432782
H	-4.666117	-2.193363	0.471241
H	-5.175369	-1.181184	1.819374
H	1.105775	-2.672254	1.286272
H	1.123603	-2.520285	-2.996653
H	0.840999	3.627171	1.666528
H	4.103341	1.100196	1.919054

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	1.729029
Cl2	C21	1.728126
O3	C9	1.429523
O3	C8	1.393877
O4	C10	1.417483
O4	C8	1.400683
N5	C12	1.437111
N5	N6	1.335776
N5	C20	1.333572
N6	C22	1.306850
N7	C22	1.346379
N7	C20	1.309355
C8	C12	1.531863
C8	C13	1.530771
C9	C10	1.536362
C9	C11	1.517511
C9	H23	1.093914
C10	H24	1.096379
C10	H25	1.088635
C11	C14	1.525090
C11	H27	1.094867
C11	H26	1.092859
C12	H28	1.089988
C12	H29	1.088841
C13	C15	1.393933
C13	C16	1.393215
C14	C17	1.520494
C14	H30	1.094305
C14	H31	1.093791
C15	C18	1.388106
C16	C19	1.383419
C16	H32	1.080967
C17	H35	1.091373
C17	H34	1.091334
C17	H33	1.090459
C18	C21	1.382213
C18	H36	1.080883
C19	C21	1.383187
C19	H37	1.080666
C20	H38	1.078253
C22	H39	1.078703

Solvation input


CPCM Dielectric	-0.02894861Eh
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	-1817.03312481	Eh
Nuclear Repulsion	2226.73653461	Eh
Electronic Energy	-4043.76965942	Eh
One Electron Energy	-6919.52570775	Eh
Two Electron Energy	2875.75604832	Eh
Potential Energy	-3628.96466034	Eh
Kinetic Energy	1811.93153553	Eh
Virial Ratio	2.00281555
Dispersion correction	-0.023264154	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.64375	29.37430	-2.26945
y	10.49320	-10.03496	0.45824
z	-5.27633	3.55132	-1.72501
μ [Debye]			7.33874

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03312481	Eh
Final Single Point Energy	-1817.05638897
CPCM Dielectric	-0.02894861	Eh
Nuclear Repulsion	2226.73653461	Eh
Dispersion correction	-0.023264154	Eh

Report data

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