propiconazole_RS_CONF157_water

Title:	propiconazole_RS_CONF157_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206965
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_CONF157_water
Cl	0.771772	2.147154	1.042941
Cl	4.805947	-0.599222	-1.055575
O	-1.611195	-1.588839	0.222910
O	-1.483299	0.349243	1.291207
N	-1.514697	1.727803	-1.295078
N	-0.492027	2.073377	-2.082314
N	-1.404702	3.891297	-1.133956
C	-1.125659	-0.282683	0.104167
C	-1.554050	-1.956521	1.603884
C	-1.293268	-0.615584	2.311431
C	-2.856294	-2.620283	2.006099
C	-1.879752	0.356895	-1.064980
C	0.388000	-0.307620	-0.127557
C	-3.197415	-3.882077	1.219590
C	1.275462	0.702942	0.236864
C	0.921666	-1.406316	-0.799038
C	-2.185490	-5.006971	1.390477
C	2.633428	0.615119	-0.039934
C	2.268228	-1.515791	-1.095374
C	-2.036603	2.818069	-0.730803
C	3.116979	-0.495102	-0.705857
C	-0.466213	3.373276	-1.947874
H	-0.711214	-2.636214	1.764534
H	-2.000259	-0.412004	3.115661
H	-0.279992	-0.565146	2.721305
H	-3.667252	-1.891521	1.911151
H	-2.783787	-2.865524	3.070005
H	-2.948291	0.317602	-0.853275
H	-1.696973	-0.208325	-1.977107
H	-3.307058	-3.641499	0.159408
H	-4.178823	-4.231489	1.548633
H	0.266261	-2.209716	-1.104485
H	-1.213216	-4.757986	0.962820
H	-2.030043	-5.242274	2.445251
H	-2.527340	-5.917963	0.898308
H	3.300547	1.410796	0.260563
H	2.642146	-2.384669	-1.618076
H	-2.878728	2.783507	-0.058532
H	0.257026	3.977621	-2.472271

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	1.728934
Cl2	C21	1.727934
O3	C9	1.430225
O3	C8	1.398531
O4	C10	1.416990
O4	C8	1.391510
N5	C12	1.437219
N5	N6	1.336045
N5	C20	1.333969
N6	C22	1.307088
N7	C22	1.345946
N7	C20	1.309064
C8	C13	1.531496
C8	C12	1.531216
C9	C10	1.538422
C9	C11	1.515980
C9	H23	1.094607
C10	H25	1.094198
C10	H24	1.089985
C11	C14	1.525478
C11	H26	1.094423
C11	H27	1.094210
C12	H28	1.090018
C12	H29	1.088512
C13	C16	1.393850
C13	C15	1.393423
C14	C17	1.522689
C14	H30	1.092651
C14	H31	1.092483
C15	C18	1.388669
C16	C19	1.383123
C16	H32	1.080882
C17	H34	1.091824
C17	H33	1.090963
C17	H35	1.090412
C18	C21	1.381979
C18	H36	1.080948
C19	C21	1.383441
C19	H37	1.080732
C20	H38	1.078108
C22	H39	1.078564

Solvation input


CPCM Dielectric	-0.02834454Eh
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	-1817.03247465	Eh
Nuclear Repulsion	2205.73187496	Eh
Electronic Energy	-4022.76434961	Eh
One Electron Energy	-6877.43053541	Eh
Two Electron Energy	2854.66618580	Eh
Potential Energy	-3628.96885704	Eh
Kinetic Energy	1811.93638239	Eh
Virial Ratio	2.00281251
Dispersion correction	-0.022662657	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.01621	28.85039	-1.16581
y	-28.42995	26.02027	-2.40968
z	10.12990	-9.03079	1.09911
μ [Debye]			7.35530

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03247465	Eh
Final Single Point Energy	-1817.05513731
CPCM Dielectric	-0.02834454	Eh
Nuclear Repulsion	2205.73187496	Eh
Dispersion correction	-0.022662657	Eh

Report data

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