propiconazole_RR_CONF117_water

Title:	propiconazole_RR_CONF117_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207203
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_CONF117_water
Cl	-0.079915	-1.297215	2.099497
Cl	1.346979	-5.320142	-1.089841
O	-0.796477	0.862885	0.276295
O	0.373119	1.242746	-1.606141
N	1.395656	2.625073	0.637047
N	0.802940	3.086685	1.741985
N	1.142535	4.754965	0.279239
C	0.419970	0.607933	-0.357756
C	-1.604664	1.705674	-0.538734
C	-0.984244	1.513067	-1.910354
C	-3.058021	1.299481	-0.446645
C	1.599817	1.218820	0.413295
C	0.631225	-0.894945	-0.512271
C	-3.650259	1.440258	0.949852
C	0.429611	-1.804936	0.524500
C	1.083106	-1.402194	-1.726374
C	-5.118988	1.046966	0.989324
C	0.644248	-3.164595	0.355468
C	1.307739	-2.754615	-1.922472
C	1.577848	3.626959	-0.225456
C	1.079538	-3.626952	-0.873939
C	0.677153	4.360454	1.479662
H	-1.493234	2.748223	-0.210278
H	-1.442563	0.675334	-2.448782
H	-1.034130	2.402303	-2.536431
H	-3.167935	0.268867	-0.797967
H	-3.619276	1.928934	-1.144492
H	2.517786	1.078140	-0.156216
H	1.732441	0.737141	1.378470
H	-3.537790	2.473820	1.290117
H	-3.086493	0.820349	1.650761
H	1.265862	-0.728483	-2.550930
H	-5.535761	1.158586	1.990594
H	-5.713942	1.664732	0.314151
H	-5.257819	0.006508	0.689752
H	0.474444	-3.849017	1.174797
H	1.655430	-3.113150	-2.880855
H	2.048052	3.499045	-1.186627
H	0.237692	5.040053	2.192626

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	1.731477
Cl2	C21	1.727724
O3	C9	1.423984
O3	C8	1.395265
O4	C10	1.417058
O4	C8	1.401302
N5	C12	1.438504
N5	N6	1.336146
N5	C20	1.334496
N6	C22	1.306569
N7	C22	1.346564
N7	C20	1.310195
C8	C12	1.536145
C8	C13	1.525499
C9	C10	1.517682
C9	C11	1.511860
C9	H23	1.098730
C10	H24	1.096247
C10	H25	1.088670
C11	C14	1.523407
C11	H27	1.094627
C11	H26	1.094383
C12	H28	1.089404
C12	H29	1.086815
C13	C15	1.394140
C13	C16	1.391238
C14	C17	1.520987
C14	H30	1.093929
C14	H31	1.092425
C15	C18	1.386836
C16	C19	1.384903
C16	H32	1.080361
C17	H35	1.091591
C17	H34	1.091542
C17	H33	1.090275
C18	C21	1.383724
C18	H36	1.081003
C19	C21	1.382920
C19	H37	1.080710
C20	H38	1.077638
C22	H39	1.078563

Solvation input


CPCM Dielectric	-0.02636430Eh
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	-1817.03534733	Eh
Nuclear Repulsion	2169.65107637	Eh
Electronic Energy	-3986.68642370	Eh
One Electron Energy	-6804.81674269	Eh
Two Electron Energy	2818.13031899	Eh
Potential Energy	-3628.97344970	Eh
Kinetic Energy	1811.93810237	Eh
Virial Ratio	2.00281315
Dispersion correction	-0.021716289	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.20947	24.07013	-0.13934
y	24.71439	-25.32649	-0.61210
z	-4.50188	2.79078	-1.71110
μ [Debye]			4.63273

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03534733	Eh
Final Single Point Energy	-1817.05706362
CPCM Dielectric	-0.0263643	Eh
Nuclear Repulsion	2169.65107637	Eh
Dispersion correction	-0.021716289	Eh

Report data

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