propiconazole_RR_CONF30_gas

Title:	propiconazole_RR_CONF30_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434892
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_CONF30_gas
Cl	-0.716673	-0.581831	2.440306
Cl	1.790214	-4.200981	-0.554283
O	-1.772515	1.413613	0.517052
O	-0.560687	1.924982	-1.306321
N	1.790640	2.196798	0.490454
N	2.267771	2.938806	-0.512783
N	3.867738	1.588097	0.292468
C	-0.485390	1.375416	-0.022146
C	-2.701379	1.573504	-0.543930
C	-1.875656	2.380094	-1.538033
C	-3.207610	0.248134	-1.093511
C	0.409118	2.249035	0.877247
C	0.065905	-0.044013	-0.129089
C	-3.893615	-0.625670	-0.051057
C	-0.002427	-0.969251	0.909664
C	0.718491	-0.442955	-1.292330
C	-4.388572	-1.938872	-0.638895
C	0.518416	-2.248824	0.784458
C	1.255349	-1.709250	-1.437728
C	2.758525	1.391069	0.954560
C	1.142702	-2.611791	-0.394972
C	3.514367	2.543971	-0.592860
H	-3.540382	2.151603	-0.146364
H	-2.139300	2.187694	-2.579421
H	-1.956279	3.457319	-1.354238
H	-2.386063	-0.306321	-1.559063
H	-3.915034	0.473634	-1.899126
H	0.326188	1.919004	1.912095
H	0.070492	3.283498	0.824459
H	-4.734671	-0.077820	0.385086
H	-3.204977	-0.828072	0.770767
H	0.812811	0.258941	-2.107857
H	-5.098603	-1.772075	-1.450771
H	-3.561994	-2.526693	-1.041304
H	-4.887847	-2.548329	0.114130
H	0.439270	-2.949187	1.603608
H	1.759201	-1.986999	-2.352450
H	2.606551	0.694470	1.765173
H	4.197713	2.965130	-1.313479

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	1.732947
Cl2	C21	1.723420
O3	C8	1.396024
O3	C9	1.419167
O4	C8	1.398856
O4	C10	1.410660
N5	C12	1.435598
N5	C20	1.342161
N5	N6	1.335932
N6	C22	1.310080
N7	C22	1.349953
N7	C20	1.306728
C8	C12	1.540215
C8	C13	1.526480
C9	C11	1.521484
C9	H23	1.093702
C9	C10	1.523367
C10	H25	1.095762
C10	H24	1.091336
C11	H27	1.095589
C11	C14	1.523433
C11	H26	1.095034
C12	H29	1.089756
C12	H28	1.089361
C13	C15	1.392746
C13	C16	1.392176
C14	H31	1.091139
C14	H30	1.094411
C14	C17	1.521524
C15	C18	1.387177
C16	C19	1.383062
C16	H32	1.080110
C17	H34	1.091191
C17	H33	1.091379
C17	H35	1.089844
C18	C21	1.382944
C18	H36	1.080638
C19	H37	1.080614
C19	C21	1.383694
C20	H38	1.079555
C22	H39	1.078716

Total SCF energy

	Value	Units
Total Energy	-1817.01584972	Eh
Nuclear Repulsion	2227.38441967	Eh
Electronic Energy	-4044.40026939	Eh
One Electron Energy	-6920.02808045	Eh
Two Electron Energy	2875.62781105	Eh
Potential Energy	-3628.93853817	Eh
Kinetic Energy	1811.92268845	Eh
Virial Ratio	2.00281092
Dispersion correction	-0.023914688	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.56081	23.92895	-1.63186
y	10.76535	-10.59798	0.16737
z	-10.40943	10.16614	-0.24329
μ [Debye]			4.21522

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01584972	Eh
Final Single Point Energy	-1817.03976441
Nuclear Repulsion	2227.38441967	Eh
Dispersion correction	-0.023914688	Eh

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