propiconazole_RR_CONF1_gas

Title:	propiconazole_RR_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434933
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_CONF1_gas
Cl	-0.824593	-0.631361	2.295363
Cl	1.890968	-4.117375	-0.673023
O	-1.780561	1.431654	0.378582
O	-0.488404	2.055756	-1.315032
N	1.774006	2.226197	0.534144
N	2.613963	1.393622	1.156418
N	3.664741	2.464764	-0.509295
C	-0.463511	1.419453	-0.069225
C	-2.637338	1.342638	-0.750410
C	-1.710457	1.704023	-1.927267
C	-3.278144	-0.026517	-0.896359
C	0.380984	2.271502	0.883143
C	0.102056	0.005605	-0.197746
C	-4.185140	-0.414368	0.263154
C	-0.017723	-0.957685	0.801558
C	0.826585	-0.343749	-1.332334
C	-4.804116	-1.790887	0.070758
C	0.523938	-2.225472	0.659664
C	1.382501	-1.600247	-1.496076
C	2.416725	2.852661	-0.463522
C	1.218530	-2.539927	-0.494633
C	3.733982	1.572272	0.501510
H	-3.419654	2.096622	-0.614761
H	-1.584941	0.853180	-2.607826
H	-2.065512	2.556554	-2.507033
H	-2.497736	-0.783263	-1.030059
H	-3.858536	-0.022918	-1.826719
H	0.281707	1.910051	1.903909
H	0.022606	3.301279	0.845350
H	-4.977170	0.333053	0.372998
H	-3.614225	-0.395678	1.192883
H	0.970561	0.390107	-2.112766
H	-4.035281	-2.561828	-0.000361
H	-5.455630	-2.054171	0.903745
H	-5.401251	-1.837783	-0.841665
H	0.411457	-2.954369	1.449393
H	1.940932	-1.839665	-2.389682
H	1.940369	3.569166	-1.114091
H	4.635922	1.041868	0.763120

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	1.728867
Cl2	C21	1.724047
O3	C9	1.420075
O3	C8	1.391151
O4	C10	1.411369
O4	C8	1.399120
N5	C12	1.436789
N5	N6	1.336388
N5	C20	1.341970
N6	C22	1.309680
N7	C22	1.350209
N7	C20	1.307709
C8	C12	1.531719
C8	C13	1.528185
C9	H23	1.094948
C9	C10	1.541006
C9	C11	1.518723
C10	H24	1.096745
C10	H25	1.090414
C11	H27	1.096557
C11	H26	1.095252
C11	C14	1.522347
C12	H29	1.091010
C12	H28	1.087413
C13	C15	1.393156
C13	C16	1.390784
C14	C17	1.521497
C14	H31	1.091187
C14	H30	1.094539
C15	C18	1.385934
C16	C19	1.383706
C16	H32	1.080901
C17	H34	1.089796
C17	H35	1.091460
C17	H33	1.091107
C18	C21	1.383380
C18	H36	1.080562
C19	H37	1.080601
C19	C21	1.383030
C20	H38	1.078673
C22	H39	1.078547

Total SCF energy

	Value	Units
Total Energy	-1817.01822888	Eh
Nuclear Repulsion	2228.80591545	Eh
Electronic Energy	-4045.82414433	Eh
One Electron Energy	-6922.97458352	Eh
Two Electron Energy	2877.15043920	Eh
Potential Energy	-3628.94199465	Eh
Kinetic Energy	1811.92376577	Eh
Virial Ratio	2.00281163
Dispersion correction	-0.023863550	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.83263	25.23421	-1.59842
y	10.16736	-9.82980	0.33756
z	-9.24931	8.53236	-0.71694
μ [Debye]			4.53475

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01822888	Eh
Final Single Point Energy	-1817.04209243
Nuclear Repulsion	2228.80591545	Eh
Dispersion correction	-0.023863550	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License