propiconazole_RR_CONF121_water

Title:	propiconazole_RR_CONF121_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434775
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_CONF121_water
Cl	0.378171	-1.013561	2.433038
Cl	0.481448	-5.261452	-0.774684
O	-0.542785	1.209648	0.730292
O	0.093625	1.328276	-1.414697
N	1.849433	2.681905	0.349492
N	1.652369	3.319968	1.506083
N	1.856977	4.790600	-0.177221
C	0.414513	0.756415	-0.173167
C	-1.721276	1.544468	0.006323
C	-1.136032	2.034165	-1.311517
C	-2.683604	0.372559	-0.129259
C	1.804057	1.247404	0.249128
C	0.433624	-0.766876	-0.293657
C	-4.054080	0.809907	-0.632223
C	0.410182	-1.616657	0.810520
C	0.503443	-1.360259	-1.550813
C	-5.009576	-0.362120	-0.791323
C	0.420169	-2.996919	0.672287
C	0.522807	-2.734170	-1.718298
C	1.956694	3.569142	-0.640922
C	0.471885	-3.543141	-0.597286
C	1.672479	4.573509	1.138705
H	-2.208470	2.355572	0.552050
H	-1.758084	1.800563	-2.176842
H	-0.949254	3.111736	-1.300079
H	-2.791678	-0.104893	0.848745
H	-2.273770	-0.385205	-0.804797
H	2.536171	0.920820	-0.488927
H	2.096683	0.829535	1.209572
H	-3.955837	1.325620	-1.592099
H	-4.479232	1.539831	0.062638
H	0.537070	-0.738172	-2.433155
H	-5.989471	-0.032424	-1.137873
H	-4.631040	-1.086178	-1.514976
H	-5.154249	-0.887496	0.154349
H	0.388605	-3.631951	1.546483
H	0.572412	-3.159541	-2.710578
H	2.130520	3.289141	-1.667165
H	1.550965	5.371294	1.854413

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	1.731275
Cl2	C21	1.727470
O3	C9	1.423052
O3	C8	1.392149
O4	C10	1.421612
O4	C8	1.404062
N5	C12	1.438723
N5	N6	1.335538
N5	C20	1.334022
N6	C22	1.306421
N7	C20	1.310314
N7	C22	1.346413
C8	C13	1.528168
C8	C12	1.533048
C9	H23	1.092275
C9	C10	1.522832
C9	C11	1.522442
C10	H25	1.093698
C10	H24	1.091011
C11	C14	1.523959
C11	H26	1.093678
C11	H27	1.094770
C12	H29	1.087519
C12	H28	1.089667
C13	C15	1.393515
C13	C16	1.391912
C14	H31	1.093789
C14	H30	1.094063
C14	C17	1.520504
C15	C18	1.387203
C16	H32	1.080116
C16	C19	1.384217
C17	H34	1.091432
C17	H33	1.090408
C17	H35	1.091442
C18	C21	1.383058
C18	H36	1.080963
C19	H37	1.080750
C19	C21	1.383364
C20	H38	1.077864
C22	H39	1.078640

Solvation input


CPCM Dielectric	-0.02846642Eh
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	-1817.03442128	Eh
Nuclear Repulsion	2174.71034211	Eh
Electronic Energy	-3991.74476339	Eh
One Electron Energy	-6814.76960049	Eh
Two Electron Energy	2823.02483710	Eh
Potential Energy	-3628.97293611	Eh
Kinetic Energy	1811.93851483	Eh
Virial Ratio	2.00281241
Dispersion correction	-0.022202831	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.07141	23.22987	-0.84154
y	18.45519	-19.36732	-0.91213
z	-11.31267	9.75759	-1.55508
μ [Debye]			5.05712

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03442128	Eh
Final Single Point Energy	-1817.05662411
CPCM Dielectric	-0.02846642	Eh
Nuclear Repulsion	2174.71034211	Eh
Dispersion correction	-0.022202831	Eh

Report data

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