propiconazole_RR_CONF94_water

Title:	propiconazole_RR_CONF94_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434708
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_RR_CONF94_water
Cl	-0.360210	-1.067014	2.193273
Cl	0.674043	-5.278389	-0.896839
O	-0.756471	1.168122	0.278319
O	0.522675	1.337498	-1.531512
N	1.619330	2.666020	0.693350
N	2.332502	3.444708	-0.124259
N	1.076326	4.693705	1.253638
C	0.446749	0.735017	-0.274817
C	-1.685570	1.404074	-0.778147
C	-0.800644	1.420230	-2.033870
C	-2.775412	0.349406	-0.838863
C	1.617432	1.232819	0.573469
C	0.502710	-0.789502	-0.391367
C	-3.637270	0.238547	0.413989
C	0.145248	-1.652567	0.643387
C	0.947789	-1.369350	-1.575550
C	-4.424268	1.499263	0.741580
C	0.193372	-3.030738	0.497005
C	1.007945	-2.741400	-1.750081
C	0.872190	3.422718	1.496951
C	0.619933	-3.562493	-0.706991
C	1.977654	4.643129	0.255317
H	-2.122667	2.389914	-0.602407
H	-1.024276	0.575820	-2.695067
H	-0.896271	2.340324	-2.608664
H	-2.324208	-0.622485	-1.061716
H	-3.410702	0.593225	-1.697276
H	2.559218	0.925150	0.123298
H	1.575435	0.796262	1.569504
H	-3.012451	-0.039788	1.265229
H	-4.334781	-0.590095	0.270745
H	1.256352	-0.736842	-2.395741
H	-5.094758	1.332001	1.585274
H	-3.775849	2.334328	1.010250
H	-5.035905	1.817264	-0.105005
H	-0.097181	-3.676096	1.314043
H	1.352071	-3.155104	-2.687280
H	0.215911	3.014949	2.248262
H	2.391454	5.525156	-0.207375

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	1.732197
Cl2	C21	1.727214
O3	C9	1.426541
O3	C8	1.393297
O4	C8	1.395719
O4	C10	1.417879
N5	C12	1.438207
N5	C20	1.332886
N5	N6	1.335460
N6	C22	1.306219
N7	C20	1.310069
N7	C22	1.345955
C8	C13	1.529991
C8	C12	1.529018
C9	H23	1.092620
C9	C10	1.536293
C9	C11	1.517816
C10	H25	1.089085
C10	H24	1.095546
C11	H27	1.095406
C11	C14	1.524706
C11	H26	1.094450
C12	H28	1.088244
C12	H29	1.088316
C13	C16	1.391621
C13	C15	1.394050
C14	H30	1.092007
C14	H31	1.092560
C14	C17	1.521869
C15	C18	1.386758
C16	H32	1.080736
C16	C19	1.384414
C17	H35	1.091756
C17	H34	1.090855
C17	H33	1.090575
C18	C21	1.383591
C18	H36	1.080953
C19	H37	1.080701
C19	C21	1.383034
C20	H38	1.077704
C22	H39	1.078557

Solvation input


CPCM Dielectric	-0.02751632Eh
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	-1817.03416492	Eh
Nuclear Repulsion	2192.15046438	Eh
Electronic Energy	-4009.18462930	Eh
One Electron Energy	-6849.44992065	Eh
Two Electron Energy	2840.26529135	Eh
Potential Energy	-3628.98090921	Eh
Kinetic Energy	1811.94674429	Eh
Virial Ratio	2.00280771
Dispersion correction	-0.022768076	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.66978	19.68303	-0.98675
y	20.60575	-21.99162	-1.38586
z	-6.20960	5.38834	-0.82126
μ [Debye]			4.80174

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03416492	Eh
Final Single Point Energy	-1817.056933
CPCM Dielectric	-0.02751632	Eh
Nuclear Repulsion	2192.15046438	Eh
Dispersion correction	-0.022768076	Eh

Report data

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