propiconazole_RR_CONF6_gas

Title:	propiconazole_RR_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434874
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_CONF6_gas
Cl	-0.619531	-0.595843	2.564828
Cl	1.904107	-4.141975	-0.501850
O	-1.736285	1.408759	0.730434
O	-0.691258	1.945482	-1.152732
N	1.794826	2.235363	0.363051
N	2.731267	1.444726	0.896175
N	3.519224	2.462712	-0.939319
C	-0.492402	1.374438	0.107859
C	-2.745689	1.311962	-0.261583
C	-1.971732	1.527582	-1.575590
C	-3.490489	-0.009684	-0.196813
C	0.462959	2.271091	0.900553
C	0.064392	-0.041944	-0.024055
C	-4.671939	-0.050191	-1.159541
C	0.056888	-0.966305	1.018130
C	0.684465	-0.424733	-1.209306
C	-5.457818	-1.349482	-1.063450
C	0.615189	-2.227343	0.875495
C	1.252253	-1.675195	-1.375417
C	2.280365	2.829865	-0.737728
C	1.208369	-2.574030	-0.324847
C	3.745999	1.613384	0.085736
H	-3.452195	2.130847	-0.085165
H	-1.913000	0.599959	-2.159306
H	-2.398390	2.305035	-2.209021
H	-3.845519	-0.165171	0.825307
H	-2.801542	-0.832200	-0.414724
H	0.514408	1.940568	1.935585
H	0.082134	3.293478	0.882942
H	-4.324528	0.084070	-2.189132
H	-5.337309	0.794284	-0.954373
H	0.736851	0.278899	-2.028385
H	-5.859381	-1.493282	-0.059484
H	-6.296559	-1.360275	-1.759097
H	-4.828468	-2.210807	-1.290988
H	0.594275	-2.925264	1.700123
H	1.729536	-1.940815	-2.307788
H	1.704045	3.510757	-1.344167
H	4.687479	1.111058	0.242236

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	1.728311
Cl2	C21	1.724480
O3	C8	1.391410
O3	C9	1.418578
O4	C10	1.411759
O4	C8	1.398115
N5	N6	1.336507
N5	C12	1.436682
N5	C20	1.341974
N6	C22	1.309556
N7	C22	1.350379
N7	C20	1.307751
C8	C12	1.531361
C8	C13	1.527599
C9	H23	1.095832
C9	C10	1.540167
C9	C11	1.518443
C10	H24	1.097569
C10	H25	1.089819
C11	H27	1.094836
C11	H26	1.093139
C11	C14	1.524569
C12	H28	1.087742
C12	H29	1.091152
C13	C15	1.393072
C13	C16	1.391344
C14	H30	1.094887
C14	C17	1.521511
C14	H31	1.094509
C15	C18	1.386456
C16	C19	1.383341
C16	H32	1.081079
C17	H35	1.090750
C17	H34	1.089737
C17	H33	1.090816
C18	C21	1.383067
C18	H36	1.080529
C19	H37	1.080587
C19	C21	1.383303
C20	H38	1.078669
C22	H39	1.078521

Total SCF energy

	Value	Units
Total Energy	-1817.01771708	Eh
Nuclear Repulsion	2205.48149847	Eh
Electronic Energy	-4022.49921555	Eh
One Electron Energy	-6876.29772202	Eh
Two Electron Energy	2853.79850647	Eh
Potential Energy	-3628.93964145	Eh
Kinetic Energy	1811.92192436	Eh
Virial Ratio	2.00281237
Dispersion correction	-0.023041726	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.28318	28.50820	-1.77498
y	11.39375	-11.10862	0.28513
z	-13.30394	12.72599	-0.57795
μ [Debye]			4.79981

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01771708	Eh
Final Single Point Energy	-1817.04075881
Nuclear Repulsion	2205.48149847	Eh
Dispersion correction	-0.023041726	Eh

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