propiconazole_RS_CONF210_gas

Title:	propiconazole_RS_CONF210_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207049
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_CONF210_gas
Cl	0.837948	-1.178006	-2.086625
Cl	5.641115	-0.562441	0.130873
O	-1.071615	-0.628771	0.061374
O	-0.666677	0.920266	1.608531
N	-2.067414	1.911925	-0.657569
N	-2.586202	2.856255	0.133015
N	-4.213398	1.776320	-0.971280
C	-0.308568	0.504079	0.332075
C	-1.497088	-1.221566	1.281205
C	-0.987539	-0.238179	2.344900
C	-3.005226	-1.393693	1.278119
C	-0.663826	1.619291	-0.658200
C	1.188341	0.202877	0.250680
C	-3.543401	-2.251523	0.137065
C	1.770366	-0.536024	-0.777975
C	2.039341	0.717709	1.224027
C	-3.029712	-3.685406	0.141902
C	3.136144	-0.774740	-0.819331
C	3.404518	0.493050	1.205486
C	-3.053956	1.272228	-1.304004
C	3.944742	-0.261817	0.179251
C	-3.871384	2.742130	-0.089969
H	-1.005437	-2.193723	1.394647
H	-1.745132	0.023327	3.084643
H	-0.109606	-0.632267	2.869697
H	-3.477003	-0.406360	1.251329
H	-3.289274	-1.847959	2.234066
H	-0.358225	1.328035	-1.662921
H	-0.124983	2.527705	-0.393366
H	-3.307306	-1.780283	-0.819104
H	-4.633648	-2.256467	0.203327
H	1.620068	1.314075	2.022660
H	-3.226142	-4.176737	1.097239
H	-3.515338	-4.276714	-0.634313
H	-1.956023	-3.737908	-0.043597
H	3.560725	-1.354325	-1.626537
H	4.038148	0.902323	1.979392
H	-2.876295	0.465329	-1.997510
H	-4.591064	3.382943	0.394902

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	1.730349
Cl2	C21	1.723484
O3	C9	1.421415
O3	C8	1.392433
O4	C10	1.409676
O4	C8	1.389530
N5	C12	1.433769
N5	C20	1.341773
N5	N6	1.336384
N6	C22	1.309366
N7	C22	1.351470
N7	C20	1.307333
C8	C12	1.533151
C8	C13	1.529080
C9	C10	1.535623
C9	C11	1.517932
C9	H23	1.095299
C10	H25	1.096122
C10	H24	1.090666
C11	C14	1.525618
C11	H27	1.095845
C11	H26	1.094586
C12	H28	1.089810
C12	H29	1.088901
C13	C15	1.393865
C13	C16	1.391638
C14	C17	1.523128
C14	H31	1.092270
C14	H30	1.091818
C15	C18	1.387100
C16	C19	1.383663
C16	H32	1.081322
C17	H33	1.092090
C17	H35	1.090859
C17	H34	1.089948
C18	C21	1.383505
C18	H36	1.080634
C19	C21	1.383772
C19	H37	1.080704
C20	H38	1.078703
C22	H39	1.078740

Total SCF energy

	Value	Units
Total Energy	-1817.01751334	Eh
Nuclear Repulsion	2185.62576885	Eh
Electronic Energy	-4002.64328219	Eh
One Electron Energy	-6836.39333601	Eh
Two Electron Energy	2833.75005382	Eh
Potential Energy	-3628.93842197	Eh
Kinetic Energy	1811.92090863	Eh
Virial Ratio	2.00281282
Dispersion correction	-0.022877324	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.17209	32.89799	0.72590
y	-9.09101	8.37345	-0.71756
z	11.31613	-10.66815	0.64798
μ [Debye]			3.07306

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01751334	Eh
Final Single Point Energy	-1817.04039066
Nuclear Repulsion	2185.62576885	Eh
Dispersion correction	-0.022877324	Eh

Report data

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