propiconazole_RS_CONF159_water

Title:	propiconazole_RS_CONF159_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206964
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_RS_CONF159_water
Cl	0.766695	2.149901	1.044154
Cl	4.798326	-0.606695	-1.046288
O	-1.624015	-1.578625	0.217310
O	-1.494445	0.359106	1.283902
N	-1.520782	1.738865	-1.297313
N	-0.495501	2.088842	-2.079241
N	-1.413483	3.901691	-1.126391
C	-1.135367	-0.274151	0.097730
C	-1.543710	-1.949662	1.596039
C	-1.307965	-0.604642	2.306179
C	-2.824132	-2.647312	2.009404
C	-1.884930	0.366673	-1.073459
C	0.378822	-0.302402	-0.130120
C	-3.139473	-3.917985	1.226339
C	1.268234	0.705192	0.237439
C	0.911050	-1.402296	-0.800883
C	-2.095304	-5.014849	1.384514
C	2.626605	0.613573	-0.036160
C	2.258055	-1.515859	-1.093431
C	-2.045688	2.826078	-0.729991
C	3.108746	-0.497788	-0.701237
C	-0.471447	3.388199	-1.939057
H	-0.682549	-2.608717	1.745991
H	-2.028531	-0.409005	3.100435
H	-0.301399	-0.542937	2.730453
H	-3.654810	-1.940189	1.922106
H	-2.735116	-2.890098	3.072607
H	-2.954522	0.324917	-0.867517
H	-1.696629	-0.195746	-1.986217
H	-3.268811	-3.680603	0.167627
H	-4.106846	-4.294137	1.567296
H	0.253839	-2.203373	-1.108636
H	-1.920437	-5.245910	2.437192
H	-2.418548	-5.934803	0.896442
H	-1.135419	-4.739750	0.945006
H	3.295359	1.407172	0.266127
H	2.630701	-2.385740	-1.615369
H	-2.890348	2.787828	-0.061118
H	0.253163	3.995628	-2.457987

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	1.729021
Cl2	C21	1.727889
O3	C9	1.430039
O3	C8	1.398116
O4	C10	1.417263
O4	C8	1.391745
N5	C12	1.437228
N5	N6	1.336075
N5	C20	1.333946
N6	C22	1.307118
N7	C22	1.345932
N7	C20	1.309106
C8	C13	1.531497
C8	C12	1.531073
C9	C10	1.539140
C9	C11	1.515608
C9	H23	1.094732
C10	H25	1.094071
C10	H24	1.090106
C11	C14	1.525530
C11	H26	1.094381
C11	H27	1.094198
C12	H28	1.090038
C12	H29	1.088531
C13	C16	1.393900
C13	C15	1.393341
C14	C17	1.522635
C14	H30	1.092680
C14	H31	1.092498
C15	C18	1.388676
C16	C19	1.383077
C16	H32	1.080908
C17	H33	1.091833
C17	H35	1.090975
C17	H34	1.090420
C18	C21	1.381995
C18	H36	1.080930
C19	C21	1.383459
C19	H37	1.080730
C20	H38	1.078102
C22	H39	1.078572

Solvation input


CPCM Dielectric	-0.02840615Eh
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	-1817.03254975	Eh
Nuclear Repulsion	2206.15297990	Eh
Electronic Energy	-4023.18552964	Eh
One Electron Energy	-6878.26718040	Eh
Two Electron Energy	2855.08165076	Eh
Potential Energy	-3628.96825423	Eh
Kinetic Energy	1811.93570448	Eh
Virial Ratio	2.00281293
Dispersion correction	-0.022675880	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.64527	28.49392	-1.15135
y	-28.51956	26.09911	-2.42046
z	10.09078	-9.00315	1.08763
μ [Debye]			7.35242

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03254975	Eh
Final Single Point Energy	-1817.05522563
CPCM Dielectric	-0.02840615	Eh
Nuclear Repulsion	2206.1529799	Eh
Dispersion correction	-0.022675880	Eh

Report data

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