propiconazole_RR_CONF116_water

Title:	propiconazole_RR_CONF116_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207204
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_CONF116_water
Cl	2.508833	-0.738707	-1.531928
Cl	0.277049	-5.356244	-0.097722
O	-1.011207	1.126252	0.587639
O	0.377017	1.274935	-1.151547
N	1.353448	2.631411	1.097854
N	2.216869	3.333614	0.358975
N	0.806858	4.707420	1.436676
C	0.227483	0.690013	0.103782
C	-1.821594	1.570496	-0.504129
C	-0.920741	1.330643	-1.712947
C	-3.141373	0.832327	-0.569187
C	1.314100	1.193683	1.055261
C	0.264563	-0.837441	0.032530
C	-4.022492	1.029513	0.657062
C	1.236042	-1.542718	-0.676523
C	-0.686346	-1.585351	0.720640
C	-5.350793	0.299664	0.533170
C	1.246277	-2.928838	-0.724336
C	-0.698752	-2.969535	0.694247
C	0.515711	3.461661	1.720736
C	0.270503	-3.630033	-0.038729
C	1.854375	4.564527	0.603294
H	-2.003242	2.641763	-0.364033
H	-1.172108	0.393520	-2.224648
H	-0.955249	2.140033	-2.440101
H	-2.956824	-0.234774	-0.732655
H	-3.670029	1.191405	-1.458478
H	2.298059	0.840222	0.757356
H	1.116645	0.807707	2.054862
H	-4.202883	2.097988	0.807387
H	-3.499390	0.677871	1.550052
H	-1.445884	-1.078669	1.298342
H	-5.916527	0.646520	-0.333480
H	-5.202853	-0.775955	0.419659
H	-5.973072	0.453369	1.415412
H	2.007266	-3.449281	-1.288776
H	-1.455961	-3.516293	1.238046
H	-0.266571	3.126377	2.381654
H	2.371007	5.401249	0.159774

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	1.731516
Cl2	C21	1.727231
O3	C9	1.430398
O3	C8	1.399562
O4	C10	1.415079
O4	C8	1.392963
N5	C12	1.438897
N5	N6	1.335862
N5	C20	1.333829
N6	C22	1.306231
N7	C22	1.346193
N7	C20	1.310485
C8	C12	1.529618
C8	C13	1.529564
C9	C10	1.526534
C9	C11	1.513586
C9	H23	1.095553
C10	H24	1.096915
C10	H25	1.088603
C11	C14	1.522806
C11	H26	1.095210
C11	H27	1.095104
C12	H29	1.089572
C12	H28	1.087133
C13	C15	1.394254
C13	C16	1.391795
C14	C17	1.520662
C14	H30	1.093973
C14	H31	1.093032
C15	C18	1.386982
C16	C19	1.384491
C16	H32	1.080446
C17	H34	1.091663
C17	H33	1.091534
C17	H35	1.090508
C18	C21	1.383426
C18	H36	1.080998
C19	C21	1.383100
C19	H37	1.080753
C20	H38	1.077587
C22	H39	1.078760

Solvation input


CPCM Dielectric	-0.02903819Eh
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	-1817.03602636	Eh
Nuclear Repulsion	2163.68710420	Eh
Electronic Energy	-3980.72313055	Eh
One Electron Energy	-6792.55595183	Eh
Two Electron Energy	2811.83282128	Eh
Potential Energy	-3628.97841703	Eh
Kinetic Energy	1811.94239067	Eh
Virial Ratio	2.00281115
Dispersion correction	-0.021826744	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.82152	30.95398	-1.86754
y	18.89527	-20.17961	-1.28434
z	5.24442	-5.00138	0.24304
μ [Debye]			5.79414

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03602636	Eh
Final Single Point Energy	-1817.0578531
CPCM Dielectric	-0.02903819	Eh
Nuclear Repulsion	2163.6871042	Eh
Dispersion correction	-0.021826744	Eh

Report data

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