propiconazole_RS_CONF107_gas

Title:	propiconazole_RS_CONF107_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207083
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_CONF107_gas
Cl	-0.561254	-0.701400	-1.624485
Cl	4.743813	-0.537009	-1.429419
O	-1.548908	-0.363188	1.070788
O	-0.310090	0.408603	2.737669
N	-1.319095	2.205348	-0.274091
N	-0.402531	2.663599	-1.131990
N	-2.354596	2.316491	-2.179481
C	-0.521729	0.519972	1.355453
C	-1.307247	-1.514950	1.859941
C	-0.623998	-0.921344	3.106166
C	-2.609262	-2.236865	2.130674
C	-0.998520	1.951884	1.100472
C	0.771076	0.200484	0.601210
C	-3.325770	-2.741862	0.880438
C	0.839268	-0.315155	-0.691606
C	1.978626	0.487329	1.233818
C	-2.541143	-3.780293	0.090333
C	2.058745	-0.547099	-1.313835
C	3.203766	0.272580	0.631277
C	-2.476617	1.997069	-0.918703
C	3.233263	-0.250493	-0.649589
C	-1.066362	2.711225	-2.260093
H	-0.608308	-2.180547	1.336364
H	-1.289372	-0.896120	3.973428
H	0.277214	-1.478096	3.377370
H	-3.269842	-1.569315	2.692369
H	-2.392053	-3.083315	2.790936
H	-0.226116	2.656935	1.403637
H	-1.884739	2.130741	1.711179
H	-3.571834	-1.897210	0.233572
H	-4.280679	-3.172437	1.191331
H	1.960998	0.891011	2.236681
H	-2.248715	-4.623563	0.719128
H	-3.140206	-4.177163	-0.728956
H	-1.636705	-3.362068	-0.351575
H	2.082892	-0.951463	-2.315567
H	4.120855	0.508422	1.151959
H	-3.361831	1.618900	-0.431940
H	-0.607151	3.052672	-3.174231

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	1.726531
Cl2	C21	1.723945
O3	C9	1.416940
O3	C8	1.384234
O4	C10	1.415305
O4	C8	1.402753
N5	C12	1.434028
N5	C20	1.341179
N5	N6	1.336441
N6	C22	1.309792
N7	C22	1.349763
N7	C20	1.306323
C8	C12	1.530594
C8	C13	1.530457
C9	C10	1.540219
C9	C11	1.513176
C9	H23	1.098029
C10	H25	1.093484
C10	H24	1.093390
C11	C14	1.526924
C11	H27	1.095264
C11	H26	1.094299
C12	H29	1.091026
C12	H28	1.088859
C13	C15	1.393523
C13	C16	1.393072
C14	C17	1.522578
C14	H31	1.092658
C14	H30	1.091980
C15	C18	1.388557
C16	C19	1.382078
C16	H32	1.081205
C17	H33	1.091788
C17	H35	1.090047
C17	H34	1.089778
C18	C21	1.381554
C18	H36	1.080537
C19	C21	1.383869
C19	H37	1.080640
C20	H38	1.078682
C22	H39	1.078475

Total SCF energy

	Value	Units
Total Energy	-1817.01553128	Eh
Nuclear Repulsion	2239.45092265	Eh
Electronic Energy	-4056.46645393	Eh
One Electron Energy	-6944.46778984	Eh
Two Electron Energy	2888.00133591	Eh
Potential Energy	-3628.94752133	Eh
Kinetic Energy	1811.93199005	Eh
Virial Ratio	2.00280559
Dispersion correction	-0.023685151	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.51934	24.32152	-0.19782
y	-13.44817	12.65161	-0.79656
z	18.80501	-17.08440	1.72060
μ [Debye]			4.84552

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01553128	Eh
Final Single Point Energy	-1817.03921643
Nuclear Repulsion	2239.45092265	Eh
Dispersion correction	-0.023685151	Eh

Report data

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