propiconazole_RR_CONF96_gas

Title:	propiconazole_RR_CONF96_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434859
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_CONF96_gas
Cl	0.009388	-1.335344	2.024147
Cl	1.498348	-5.368628	-1.121170
O	-0.870035	0.732403	0.149418
O	0.270317	1.136341	-1.744762
N	1.136617	2.541107	0.681349
N	1.324411	3.601732	-0.110165
N	0.160096	4.182562	1.718295
C	0.354081	0.530212	-0.489610
C	-1.686658	1.586242	-0.644030
C	-1.089334	1.383731	-2.026047
C	-3.138800	1.187139	-0.501430
C	1.500768	1.212510	0.282287
C	0.628006	-0.963271	-0.616273
C	-3.689284	1.319999	0.917189
C	0.493986	-1.856251	0.445855
C	1.059391	-1.480427	-1.832965
C	-3.701215	2.748469	1.446943
C	0.758920	-3.208860	0.297342
C	1.329986	-2.827017	-2.006277
C	0.430527	2.903699	1.762802
C	1.172502	-3.686422	-0.933926
C	0.729167	4.562184	0.552787
H	-1.547714	2.629028	-0.330206
H	-1.553166	0.534279	-2.544818
H	-1.159116	2.266012	-2.661291
H	-3.257289	0.156309	-0.847849
H	-3.727210	1.815259	-1.179072
H	2.389153	1.262820	-0.345602
H	1.750359	0.641555	1.175552
H	-3.116653	0.676357	1.588730
H	-4.708823	0.927545	0.922118
H	1.184193	-0.810135	-2.671512
H	-2.698881	3.162406	1.564689
H	-4.254369	3.413453	0.780563
H	-4.181680	2.795774	2.424129
H	0.641826	-3.880024	1.136192
H	1.659440	-3.200534	-2.965453
H	0.144927	2.209119	2.537479
H	0.710353	5.577617	0.188734

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	1.731238
Cl2	C21	1.723674
O3	C9	1.423191
O3	C8	1.395600
O4	C8	1.396358
O4	C10	1.410310
N5	C12	1.434234
N5	C20	1.341483
N5	N6	1.336670
N6	C22	1.310072
N7	C22	1.351430
N7	C20	1.307901
C8	C12	1.541508
C8	C13	1.523670
C9	H23	1.097813
C9	C11	1.512724
C9	C10	1.519137
C10	H24	1.098104
C10	H25	1.089415
C11	H26	1.093918
C11	C14	1.527470
C11	H27	1.095427
C12	H29	1.089132
C12	H28	1.089038
C13	C15	1.394091
C13	C16	1.390641
C14	H30	1.092313
C14	H31	1.092476
C14	C17	1.523584
C15	C18	1.386289
C16	H32	1.080753
C16	C19	1.384400
C17	H33	1.090817
C17	H35	1.089944
C17	H34	1.091900
C18	C21	1.383885
C18	H36	1.080667
C19	C21	1.383226
C19	H37	1.080774
C20	H38	1.078950
C22	H39	1.078885

Total SCF energy

	Value	Units
Total Energy	-1817.01895639	Eh
Nuclear Repulsion	2192.17093150	Eh
Electronic Energy	-4009.18988789	Eh
One Electron Energy	-6849.51039322	Eh
Two Electron Energy	2840.32050533	Eh
Potential Energy	-3628.93418772	Eh
Kinetic Energy	1811.91523133	Eh
Virial Ratio	2.00281676
Dispersion correction	-0.023050752	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.41702	22.01715	-0.39987
y	28.08327	-28.72915	-0.64589
z	-2.26344	1.59996	-0.66348
μ [Debye]			2.56365

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01895639	Eh
Final Single Point Energy	-1817.04200714
Nuclear Repulsion	2192.1709315	Eh
Dispersion correction	-0.023050752	Eh

Report data

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