propiconazole_RS_CONF103_gas

Title:	propiconazole_RS_CONF103_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207085
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_CONF103_gas
Cl	1.736676	2.367922	0.912178
Cl	5.496992	-1.097261	-0.577284
O	-1.113190	-1.003466	-0.032224
O	-0.682853	0.711712	1.321360
N	-2.240109	1.449370	-0.915154
N	-3.143933	0.863620	-1.705809
N	-4.153838	2.228315	-0.240990
C	-0.379914	0.175930	0.074248
C	-1.487644	-1.460585	1.262935
C	-0.898626	-0.381162	2.183518
C	-2.995597	-1.612974	1.369242
C	-0.840413	1.146031	-1.018753
C	1.115306	-0.110571	-0.070997
C	-3.591116	-2.792352	0.602896
C	2.110170	0.801105	0.279602
C	1.528091	-1.328808	-0.602220
C	-3.437550	-2.754431	-0.912567
C	3.456355	0.503141	0.128095
C	2.864312	-1.648719	-0.765428
C	-2.861235	2.258854	-0.043024
C	3.824429	-0.725164	-0.391626
C	-4.274416	1.361454	-1.268900
H	-1.007636	-2.428467	1.453188
H	-1.581018	-0.068035	2.973947
H	0.039550	-0.711611	2.644252
H	-3.473885	-0.676651	1.064518
H	-3.233782	-1.748747	2.429340
H	-0.667812	0.700374	-1.996540
H	-0.262664	2.068354	-0.962432
H	-4.655038	-2.837545	0.849362
H	-3.160685	-3.721375	0.991668
H	0.778418	-2.049747	-0.895915
H	-2.405204	-2.897105	-1.227421
H	-4.030275	-3.546594	-1.371256
H	-3.767496	-1.802230	-1.326548
H	4.207189	1.225984	0.413610
H	3.152591	-2.605175	-1.177853
H	-2.336714	2.841195	0.697627
H	-5.221268	1.092919	-1.710570

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	1.730481
Cl2	C21	1.723483
O3	C9	1.423591
O3	C8	1.392841
O4	C10	1.408633
O4	C8	1.390727
N5	C12	1.435930
N5	C20	1.342264
N5	N6	1.336090
N6	C22	1.310237
N7	C22	1.350032
N7	C20	1.308031
C8	C12	1.532255
C8	C13	1.529334
C9	C10	1.536089
C9	C11	1.519357
C9	H23	1.096996
C10	H25	1.096196
C10	H24	1.090177
C11	C14	1.527371
C11	H27	1.094977
C11	H26	1.094677
C12	H29	1.089792
C12	H28	1.088333
C13	C15	1.394212
C13	C16	1.391650
C14	C17	1.523696
C14	H31	1.095216
C14	H30	1.093032
C15	C18	1.387066
C16	C19	1.383642
C16	H32	1.080749
C17	H34	1.090523
C17	H35	1.089464
C17	H33	1.088681
C18	C21	1.383590
C18	H36	1.080635
C19	C21	1.383657
C19	H37	1.080744
C20	H38	1.078335
C22	H39	1.078755

Total SCF energy

	Value	Units
Total Energy	-1817.01700737	Eh
Nuclear Repulsion	2185.11632734	Eh
Electronic Energy	-4002.13333471	Eh
One Electron Energy	-6835.37418394	Eh
Two Electron Energy	2833.24084923	Eh
Potential Energy	-3628.93518572	Eh
Kinetic Energy	1811.91817835	Eh
Virial Ratio	2.00281405
Dispersion correction	-0.023369351	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.54253	36.31249	0.76996
y	-18.09139	17.28401	-0.80738
z	2.02379	-1.45254	0.57126
μ [Debye]			3.18592

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01700737	Eh
Final Single Point Energy	-1817.04037673
Nuclear Repulsion	2185.11632734	Eh
Dispersion correction	-0.023369351	Eh

Report data

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