propiconazole_RS_CONF317_gas

Title:	propiconazole_RS_CONF317_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207024
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
propiconazole_RS_CONF317_gas
Cl	1.183418	-0.139612	-2.480892
Cl	5.606641	-0.640605	0.442745
O	-1.032661	-0.466720	-0.540126
O	-0.849126	0.416529	1.510812
N	-1.999550	2.178792	-0.344664
N	-2.776831	1.947431	-1.406491
N	-4.011603	2.653332	0.327916
C	-0.333701	0.467233	0.205071
C	-1.533887	-1.459785	0.336374
C	-1.776603	-0.648046	1.606036
C	-2.749266	-2.098977	-0.308006
C	-0.597361	1.871125	-0.359979
C	1.165101	0.175599	0.236323
C	-3.269902	-3.345372	0.402513
C	1.906469	-0.102283	-0.911932
C	1.852542	0.203911	1.445929
C	-3.899153	-3.104997	1.769037
C	3.269267	-0.355132	-0.853552
C	3.211825	-0.042962	1.528578
C	-2.755196	2.593211	0.684667
C	3.913428	-0.325505	0.370206
C	-3.970410	2.248944	-0.960620
H	-0.763704	-2.225314	0.516613
H	-2.798704	-0.255170	1.645202
H	-1.584042	-1.211787	2.520137
H	-2.470340	-2.370925	-1.328566
H	-3.543212	-1.350716	-0.396267
H	-0.244484	1.953401	-1.385425
H	-0.059128	2.602217	0.244879
H	-2.462987	-4.078974	0.492411
H	-4.016248	-3.808331	-0.246592
H	1.308183	0.420436	2.353529
H	-4.360496	-4.016543	2.148763
H	-3.170864	-2.787639	2.515918
H	-4.677181	-2.341624	1.719335
H	3.818362	-0.572854	-1.758452
H	3.716279	-0.017413	2.484032
H	-2.349391	2.840548	1.652996
H	-4.845346	2.181116	-1.587966

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	1.727956
Cl2	C21	1.723810
O3	C9	1.416213
O3	C8	1.384244
O4	C10	1.415133
O4	C8	1.404704
N5	C12	1.435628
N5	C20	1.342485
N5	N6	1.336103
N6	C22	1.309329
N7	C22	1.351130
N7	C20	1.307457
C8	C12	1.536135
C8	C13	1.527231
C9	C10	1.526392
C9	C11	1.516884
C9	H23	1.100774
C10	H24	1.095708
C10	H25	1.091084
C11	C14	1.526237
C11	H27	1.094548
C11	H26	1.092382
C12	H29	1.090891
C12	H28	1.087580
C13	C15	1.394752
C13	C16	1.391590
C14	C17	1.523524
C14	H30	1.094242
C14	H31	1.092108
C15	C18	1.387285
C16	C19	1.383990
C16	H32	1.080253
C17	H35	1.091117
C17	H34	1.090391
C17	H33	1.089929
C18	C21	1.383259
C18	H36	1.080626
C19	C21	1.383439
C19	H37	1.080749
C20	H38	1.078663
C22	H39	1.078738

Total SCF energy

	Value	Units
Total Energy	-1817.01668816	Eh
Nuclear Repulsion	2163.71764654	Eh
Electronic Energy	-3980.73433470	Eh
One Electron Energy	-6792.63811880	Eh
Two Electron Energy	2811.90378410	Eh
Potential Energy	-3628.93507902	Eh
Kinetic Energy	1811.91839086	Eh
Virial Ratio	2.00281376
Dispersion correction	-0.021981332	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.61726	36.09244	0.47518
y	-13.19001	12.41573	-0.77428
z	13.71862	-12.84087	0.87776
μ [Debye]			3.21088

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01668816	Eh
Final Single Point Energy	-1817.03866949
Nuclear Repulsion	2163.71764654	Eh
Dispersion correction	-0.021981332	Eh

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