propiconazole_RR_CONF122_water

Title:	propiconazole_RR_CONF122_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207197
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_CONF122_water
Cl	-0.261290	-1.223924	2.054611
Cl	0.991629	-5.355243	-1.066476
O	-0.797957	0.957978	0.171339
O	0.484226	1.257832	-1.645499
N	1.410064	2.577679	0.724798
N	1.940212	3.534356	-0.043236
N	0.603460	4.432946	1.520090
C	0.435291	0.628239	-0.398407
C	-1.591474	1.684654	-0.765937
C	-0.855539	1.431709	-2.071010
C	-3.030761	1.215599	-0.776758
C	1.587581	1.176550	0.453268
C	0.564034	-0.887106	-0.534863
C	-3.863613	1.615562	0.437672
C	0.268439	-1.774193	0.499740
C	1.017001	-1.433084	-1.731425
C	-3.475831	0.941546	1.746424
C	0.398317	-3.146065	0.345860
C	1.152336	-2.799232	-1.914443
C	0.609153	3.128276	1.637623
C	0.835835	-3.646069	-0.868084
C	1.432804	4.620368	0.476525
H	-1.552527	2.752108	-0.511252
H	-1.231583	0.535333	-2.579284
H	-0.900424	2.270736	-2.762637
H	-3.053531	0.130628	-0.915785
H	-3.493783	1.649644	-1.668092
H	2.535466	1.035781	-0.063066
H	1.649288	0.645832	1.401147
H	-4.907899	1.380688	0.217636
H	-3.821922	2.702366	0.557227
H	1.270343	-0.779332	-2.553675
H	-4.183944	1.203301	2.533238
H	-3.478768	-0.145229	1.649825
H	-2.484758	1.233438	2.086906
H	0.159400	-3.811160	1.163878
H	1.499472	-3.188050	-2.861133
H	0.073977	2.550789	2.373755
H	1.677747	5.596737	0.089035

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	1.732349
Cl2	C21	1.727688
O3	C9	1.426960
O3	C8	1.397941
O4	C10	1.416426
O4	C8	1.397863
N5	C12	1.438194
N5	N6	1.336474
N5	C20	1.333366
N6	C22	1.306536
N7	C22	1.346093
N7	C20	1.309966
C8	C12	1.534199
C8	C13	1.526914
C9	C10	1.519473
C9	C11	1.513829
C9	H23	1.098107
C10	H24	1.096924
C10	H25	1.088269
C11	C14	1.525927
C11	H27	1.094194
C11	H26	1.094079
C12	H28	1.088532
C12	H29	1.088092
C13	C15	1.394526
C13	C16	1.391054
C14	C17	1.522335
C14	H31	1.094155
C14	H30	1.092756
C15	C18	1.386571
C16	C19	1.384981
C16	H32	1.080587
C17	H34	1.091064
C17	H33	1.090420
C17	H35	1.087821
C18	C21	1.383866
C18	H36	1.081012
C19	C21	1.382813
C19	H37	1.080696
C20	H38	1.077866
C22	H39	1.078630

Solvation input


CPCM Dielectric	-0.02603132Eh
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	-1817.03376494	Eh
Nuclear Repulsion	2194.97586723	Eh
Electronic Energy	-4012.00963217	Eh
One Electron Energy	-6855.15176906	Eh
Two Electron Energy	2843.14213690	Eh
Potential Energy	-3628.97564626	Eh
Kinetic Energy	1811.94188132	Eh
Virial Ratio	2.00281018
Dispersion correction	-0.023088237	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.01733	19.27985	-0.73748
y	23.75311	-24.77132	-1.01821
z	-3.01864	2.06264	-0.95599
μ [Debye]			4.01456

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03376494	Eh
Final Single Point Energy	-1817.05685317
CPCM Dielectric	-0.02603132	Eh
Nuclear Repulsion	2194.97586723	Eh
Dispersion correction	-0.023088237	Eh

Report data

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