propiconazole_RR_CONF138_gas

Title:	propiconazole_RR_CONF138_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434918
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
propiconazole_RR_CONF138_gas
Cl	2.262577	-0.781428	-1.804938
Cl	0.479600	-5.419418	0.111022
O	-1.039308	1.032561	0.692173
O	0.111147	1.109087	-1.237355
N	1.277631	2.614792	0.950378
N	1.924747	3.382201	0.068595
N	0.718917	4.649960	1.472612
C	0.140721	0.613573	0.062156
C	-1.893774	1.664237	-0.254209
C	-0.909917	2.075105	-1.344116
C	-2.993345	0.736831	-0.749571
C	1.320410	1.181306	0.874056
C	0.244058	-0.906626	0.036499
C	-3.927002	0.204738	0.333282
C	1.153464	-1.597866	-0.763564
C	-0.565562	-1.660994	0.879012
C	-4.711481	1.286254	1.064290
C	1.226100	-2.983368	-0.745659
C	-0.508342	-3.043039	0.916365
C	0.557627	3.388559	1.777684
C	0.389515	-3.698014	0.092521
C	1.562686	4.591772	0.419411
H	-2.325779	2.540407	0.236207
H	-1.337269	2.018258	-2.346721
H	-0.521603	3.087227	-1.192059
H	-2.544622	-0.099266	-1.295091
H	-3.584973	1.295417	-1.483230
H	2.268983	0.896429	0.423905
H	1.287102	0.768705	1.883755
H	-3.361145	-0.389682	1.053770
H	-4.627305	-0.490009	-0.136177
H	-1.266476	-1.152600	1.524863
H	-4.064065	1.949021	1.639409
H	-5.280276	1.904108	0.367036
H	-5.421714	0.847725	1.764907
H	1.933821	-3.495182	-1.381971
H	-1.155337	-3.600928	1.578232
H	-0.050540	2.992313	2.575561
H	1.928120	5.466063	-0.096055

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	1.726604
Cl2	C21	1.723859
O3	C9	1.422943
O3	C8	1.401763
O4	C8	1.391092
O4	C10	1.409667
N5	C12	1.436154
N5	C20	1.342221
N5	N6	1.336120
N6	C22	1.310428
N7	C20	1.307752
N7	C22	1.350764
C8	C13	1.523923
C8	C12	1.540509
C9	H23	1.093074
C9	C10	1.524692
C9	C11	1.521355
C10	H25	1.094669
C10	H24	1.091365
C11	H26	1.094533
C11	C14	1.525585
C11	H27	1.095581
C12	H28	1.087925
C12	H29	1.091257
C13	C15	1.394608
C13	C16	1.390821
C14	H31	1.092469
C14	H30	1.092077
C14	C17	1.522976
C15	C18	1.387520
C16	C19	1.383733
C16	H32	1.080217
C17	H33	1.090490
C17	H34	1.091528
C17	H35	1.089772
C18	H36	1.080609
C18	C21	1.383163
C19	C21	1.383423
C19	H37	1.080699
C20	H38	1.078650
C22	H39	1.078718

Total SCF energy

	Value	Units
Total Energy	-1817.01637753	Eh
Nuclear Repulsion	2179.13765984	Eh
Electronic Energy	-3996.15403737	Eh
One Electron Energy	-6823.36680521	Eh
Two Electron Energy	2827.21276784	Eh
Potential Energy	-3628.93046654	Eh
Kinetic Energy	1811.91408900	Eh
Virial Ratio	2.00281597
Dispersion correction	-0.022720538	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.12985	29.01573	-1.11412
y	22.03438	-22.62183	-0.58745
z	6.98256	-6.74171	0.24085
μ [Debye]			3.25943

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01637753	Eh
Final Single Point Energy	-1817.03909807
Nuclear Repulsion	2179.13765984	Eh
Dispersion correction	-0.022720538	Eh

Report data

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