propiconazole_RS_CONF136_gas

Title:	propiconazole_RS_CONF136_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434698
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_RS_CONF136_gas
Cl	1.249842	-0.436088	-2.436628
Cl	5.739885	-0.329639	0.424878
O	-0.912681	-0.632983	-0.465058
O	-0.775030	0.385251	1.508936
N	-2.009960	1.989349	-0.456044
N	-2.607263	2.708098	0.499292
N	-4.125366	1.909442	-0.945977
C	-0.262440	0.392987	0.218081
C	-1.425087	-1.579319	0.462966
C	-1.074291	-0.956518	1.822244
C	-2.911329	-1.781927	0.226623
C	-0.597533	1.739835	-0.430936
C	1.253826	0.189371	0.227952
C	-3.484596	-2.938124	1.037544
C	1.991615	-0.181742	-0.894700
C	1.960795	0.422792	1.404058
C	-4.967451	-3.151720	0.771247
C	3.368387	-0.343558	-0.839633
C	3.333272	0.268031	1.484708
C	-2.932201	1.514326	-1.306980
C	4.030153	-0.123175	0.354926
C	-3.870742	2.636597	0.164113
H	-0.899726	-2.532149	0.328086
H	-1.904457	-0.964698	2.529294
H	-0.217998	-1.457997	2.287820
H	-3.071492	-1.976735	-0.837776
H	-3.449398	-0.856063	0.455055
H	-0.206759	1.761268	-1.448055
H	-0.123797	2.544598	0.128818
H	-3.334426	-2.761564	2.107420
H	-2.935069	-3.855612	0.804946
H	1.420020	0.736413	2.286301
H	-5.546660	-2.262685	1.023373
H	-5.151436	-3.373413	-0.280819
H	-5.362009	-3.981517	1.357226
H	3.915058	-0.636976	-1.724409
H	3.851936	0.451682	2.414846
H	-2.687115	0.899019	-2.158131
H	-4.639046	3.132182	0.736675

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	1.729873
Cl2	C21	1.723573
O3	C8	1.393595
O3	C9	1.421035
O4	C10	1.409987
O4	C8	1.388926
N5	C20	1.341740
N5	N6	1.336427
N5	C12	1.434517
N6	C22	1.309136
N7	C22	1.351254
N7	C20	1.307701
C8	C13	1.529908
C8	C12	1.532159
C9	C10	1.535765
C9	C11	1.518494
C9	H23	1.096395
C10	H25	1.096120
C10	H24	1.090487
C11	H26	1.093868
C11	C14	1.524145
C11	H27	1.094954
C12	H28	1.089814
C12	H29	1.088758
C13	C16	1.391947
C13	C15	1.393702
C14	H31	1.094471
C14	H30	1.094696
C14	C17	1.521643
C15	C18	1.387342
C16	C19	1.383528
C16	H32	1.081272
C17	H34	1.090798
C17	H33	1.090612
C17	H35	1.089775
C18	H36	1.080635
C18	C21	1.383284
C19	H37	1.080693
C19	C21	1.383869
C20	H38	1.078484
C22	H39	1.078760

Total SCF energy

	Value	Units
Total Energy	-1817.01854143	Eh
Nuclear Repulsion	2156.06926875	Eh
Electronic Energy	-3973.08781018	Eh
One Electron Energy	-6777.24107418	Eh
Two Electron Energy	2804.15326400	Eh
Potential Energy	-3628.93914315	Eh
Kinetic Energy	1811.92060172	Eh
Virial Ratio	2.00281356
Dispersion correction	-0.021737924	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.94653	38.60160	0.65507
y	-13.11587	12.16270	-0.95316
z	12.12954	-11.61547	0.51407
μ [Debye]			3.21707

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01854143	Eh
Final Single Point Energy	-1817.04027936
Nuclear Repulsion	2156.06926875	Eh
Dispersion correction	-0.021737924	Eh

Report data

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