propiconazole_RS_CONF223_water

Title:	propiconazole_RS_CONF223_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206938
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_CONF223_water
Cl	1.147244	-0.351235	-2.436517
Cl	5.710694	-0.417026	0.309634
O	-0.966719	-0.610196	-0.417094
O	-0.771561	0.367764	1.581997
N	-1.996037	2.047370	-0.366379
N	-2.727339	1.789804	-1.453826
N	-4.037009	2.509672	0.220879
C	-0.284084	0.393765	0.274550
C	-1.635769	-1.470967	0.505824
C	-1.118468	-0.980567	1.853886
C	-3.143099	-1.348079	0.344663
C	-0.585121	1.775467	-0.313788
C	1.227352	0.161404	0.249356
C	-3.921045	-2.428306	1.092575
C	1.932970	-0.175233	-0.904463
C	1.965599	0.337652	1.416092
C	-3.783451	-3.818854	0.488051
C	3.308098	-0.357313	-0.895055
C	3.338437	0.163385	1.455290
C	-2.790060	2.462338	0.621979
C	3.998345	-0.189887	0.292115
C	-3.935646	2.084120	-1.053160
H	-1.308892	-2.496008	0.313514
H	-1.867861	-0.991585	2.644701
H	-0.248235	-1.552090	2.192602
H	-3.393316	-1.395580	-0.718661
H	-3.460518	-0.361811	0.696365
H	-0.186748	1.863239	-1.321752
H	-0.099165	2.537507	0.295593
H	-4.976352	-2.147371	1.096804
H	-3.619299	-2.452317	2.144406
H	1.460570	0.620345	2.328739
H	-2.757265	-4.187616	0.518794
H	-4.399606	-4.541089	1.024768
H	-4.103597	-3.825855	-0.555472
H	3.828737	-0.622707	-1.804432
H	3.877698	0.305887	2.380910
H	-2.422159	2.737972	1.596950
H	-4.785097	1.994713	-1.712028

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	1.730760
Cl2	C21	1.727437
O3	C9	1.428402
O3	C8	1.397247
O4	C10	1.418543
O4	C8	1.395610
N5	C12	1.437839
N5	N6	1.335546
N5	C20	1.333987
N6	C22	1.306584
N7	C22	1.347050
N7	C20	1.310726
C8	C12	1.531622
C8	C13	1.529400
C9	C10	1.524914
C9	C11	1.520894
C9	H23	1.092950
C10	H25	1.094839
C10	H24	1.089541
C11	C14	1.526913
C11	H27	1.094154
C11	H26	1.093400
C12	H29	1.090047
C12	H28	1.087381
C13	C15	1.393743
C13	C16	1.391885
C14	C17	1.522500
C14	H31	1.094521
C14	H30	1.092069
C15	C18	1.387162
C16	C19	1.384409
C16	H32	1.080692
C17	H35	1.091551
C17	H33	1.090866
C17	H34	1.090567
C18	C21	1.383418
C18	H36	1.080956
C19	C21	1.383205
C19	H37	1.080686
C20	H38	1.077912
C22	H39	1.078734

Solvation input


CPCM Dielectric	-0.02848088Eh
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	-1817.03426546	Eh
Nuclear Repulsion	2167.57669003	Eh
Electronic Energy	-3984.61095549	Eh
One Electron Energy	-6800.65394501	Eh
Two Electron Energy	2816.04298952	Eh
Potential Energy	-3628.95897563	Eh
Kinetic Energy	1811.92471017	Eh
Virial Ratio	2.00281996
Dispersion correction	-0.022247829	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.93192	36.85415	0.92223
y	-12.64878	12.00755	-0.64123
z	13.40483	-11.64175	1.76308
μ [Debye]			5.31359

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03426546	Eh
Final Single Point Energy	-1817.05651329
CPCM Dielectric	-0.02848088	Eh
Nuclear Repulsion	2167.57669003	Eh
Dispersion correction	-0.022247829	Eh

Report data

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