propiconazole_RS_CONF24_water

Title:	propiconazole_RS_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434544
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_CONF24_water
Cl	1.573239	1.768272	1.980758
Cl	4.443084	-0.495433	-1.893234
O	-1.835041	-0.655807	0.304377
O	-0.932430	0.214140	2.145376
N	-1.338435	1.932918	-1.050453
N	-0.292345	2.602018	-1.543762
N	-1.506707	1.708353	-3.205635
C	-0.935703	0.311862	0.749844
C	-1.711500	-1.772602	1.182571
C	-1.316055	-1.106535	2.504716
C	-3.012309	-2.543601	1.222216
C	-1.478574	1.692343	0.363298
C	0.449875	0.079908	0.146683
C	-2.926463	-3.762018	2.134418
C	1.603560	0.701372	0.617682
C	0.576198	-0.713818	-0.989820
C	-4.226746	-4.549189	2.164885
C	2.833915	0.526916	0.002517
C	1.789582	-0.903928	-1.627941
C	-2.041985	1.398847	-2.050314
C	2.913245	-0.278534	-1.119242
C	-0.440509	2.440686	-2.831393
H	-0.905653	-2.430446	0.833231
H	-2.153409	-1.047097	3.204978
H	-0.491208	-1.627470	2.993863
H	-3.266651	-2.868972	0.209528
H	-3.815543	-1.880706	1.559722
H	-0.941493	2.477293	0.889566
H	-2.530422	1.757573	0.641220
H	-2.670868	-3.451114	3.151900
H	-2.112224	-4.411266	1.800112
H	-0.296624	-1.200895	-1.401316
H	-4.499806	-4.902481	1.169078
H	-4.146752	-5.421555	2.813926
H	-5.051556	-3.937986	2.535127
H	3.713042	1.021112	0.391292
H	1.848593	-1.528466	-2.507965
H	-2.935014	0.814884	-1.896845
H	0.248209	2.879051	-3.536232

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	1.731234
Cl2	C21	1.728154
O3	C9	1.426085
O3	C8	1.394142
O4	C10	1.421434
O4	C8	1.398953
N5	C20	1.334143
N5	C12	1.440905
N5	N6	1.336171
N6	C22	1.306129
N7	C20	1.310375
N7	C22	1.346531
C8	C13	1.528866
C8	C12	1.532924
C9	C10	1.532348
C9	C11	1.512652
C9	H23	1.097354
C10	H25	1.091334
C10	H24	1.093189
C11	H27	1.094772
C11	C14	1.524474
C11	H26	1.093660
C12	H29	1.089899
C12	H28	1.086996
C13	C16	1.391976
C13	C15	1.392497
C14	H30	1.094194
C14	C17	1.520297
C14	H31	1.093741
C15	C18	1.386592
C16	C19	1.384067
C16	H32	1.080921
C17	H34	1.090264
C17	H35	1.091311
C17	H33	1.091333
C18	H36	1.080852
C18	C21	1.383252
C19	C21	1.382936
C19	H37	1.080728
C20	H38	1.077992
C22	H39	1.078561

Solvation input


CPCM Dielectric	-0.02704174Eh
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	-1817.03462478	Eh
Nuclear Repulsion	2183.35879822	Eh
Electronic Energy	-4000.39342301	Eh
One Electron Energy	-6832.33504221	Eh
Two Electron Energy	2831.94161920	Eh
Potential Energy	-3628.96873308	Eh
Kinetic Energy	1811.93410830	Eh
Virial Ratio	2.00281496
Dispersion correction	-0.022241512	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.27223	34.95009	-1.32214
y	-25.75763	23.91013	-1.84750
z	11.80034	-10.42234	1.37800
μ [Debye]			6.75382

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03462478	Eh
Final Single Point Energy	-1817.0568663
CPCM Dielectric	-0.02704174	Eh
Nuclear Repulsion	2183.35879822	Eh
Dispersion correction	-0.022241512	Eh

Report data

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