propiconazole_RS_CONF218_gas

Title:	propiconazole_RS_CONF218_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207048
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_CONF218_gas
Cl	1.053553	-0.738877	-2.286137
Cl	5.752973	-0.334136	0.186283
O	-0.944831	-0.680936	-0.103774
O	-0.643146	0.660751	1.657386
N	-2.063061	1.872368	-0.480830
N	-2.839305	1.487917	-1.498121
N	-4.087424	2.336970	0.159586
C	-0.244985	0.430188	0.329762
C	-1.160918	-1.514163	1.017882
C	-1.283967	-0.498643	2.156166
C	-2.371125	-2.402043	0.790851
C	-0.644193	1.654014	-0.502736
C	1.267457	0.217874	0.267675
C	-3.626740	-1.682849	0.309089
C	1.915243	-0.297353	-0.855312
C	2.061486	0.570230	1.354787
C	-4.811215	-2.632091	0.195536
C	3.291238	-0.470587	-0.883851
C	3.436065	0.408777	1.348430
C	-2.826146	2.372069	0.503671
C	4.043343	-0.117729	0.222325
C	-4.041130	1.786748	-1.072670
H	-0.277304	-2.146553	1.185894
H	-2.324249	-0.261485	2.395831
H	-0.789137	-0.843950	3.067003
H	-2.573396	-2.928314	1.730380
H	-2.103669	-3.179138	0.069711
H	-0.345900	1.529203	-1.540983
H	-0.128227	2.529714	-0.106120
H	-3.431500	-1.219785	-0.658540
H	-3.888824	-0.864164	0.984776
H	1.589923	0.981178	2.235952
H	-5.061400	-3.080683	1.158640
H	-5.698428	-2.111461	-0.163996
H	-4.604085	-3.446005	-0.501412
H	3.766934	-0.877211	-1.764845
H	4.025211	0.688618	2.210177
H	-2.424080	2.751832	1.429348
H	-4.918074	1.606611	-1.674381

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	1.727632
Cl2	C21	1.723649
O3	C9	1.413886
O3	C8	1.382872
O4	C10	1.415495
O4	C8	1.405090
N5	C12	1.435738
N5	C20	1.342104
N5	N6	1.336128
N6	C22	1.309462
N7	C22	1.350312
N7	C20	1.307841
C8	C12	1.533026
C8	C13	1.528533
C9	C10	1.530396
C9	C11	1.518050
C9	H23	1.099508
C10	H24	1.093558
C10	H25	1.092574
C11	C14	1.525091
C11	H26	1.095714
C11	H27	1.093367
C12	H29	1.091043
C12	H28	1.087434
C13	C15	1.395057
C13	C16	1.391564
C14	C17	1.522148
C14	H31	1.093383
C14	H30	1.090345
C15	C18	1.387151
C16	C19	1.384043
C16	H32	1.080602
C17	H33	1.091511
C17	H35	1.091373
C17	H34	1.089709
C18	C21	1.383400
C18	H36	1.080639
C19	C21	1.383513
C19	H37	1.080746
C20	H38	1.078311
C22	H39	1.078673

Total SCF energy

	Value	Units
Total Energy	-1817.01822060	Eh
Nuclear Repulsion	2180.17229749	Eh
Electronic Energy	-3997.19051810	Eh
One Electron Energy	-6825.59811268	Eh
Two Electron Energy	2828.40759458	Eh
Potential Energy	-3628.93689049	Eh
Kinetic Energy	1811.91866988	Eh
Virial Ratio	2.00281445
Dispersion correction	-0.022916560	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.61251	37.35932	0.74681
y	-8.89730	8.44207	-0.45522
z	12.37205	-11.35991	1.01214
μ [Debye]			3.40010

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.0182206	Eh
Final Single Point Energy	-1817.04113716
Nuclear Repulsion	2180.17229749	Eh
Dispersion correction	-0.022916560	Eh

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