propiconazole_RR_CONF27_gas

Title:	propiconazole_RR_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434895
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_CONF27_gas
Cl	-0.643998	-0.362099	2.455083
Cl	1.724174	-4.153055	-0.439764
O	-1.824590	1.498008	0.424870
O	-0.644889	1.937896	-1.433275
N	1.749045	2.172190	0.456936
N	2.324413	2.618021	-0.662665
N	3.791714	1.436875	0.556372
C	-0.544541	1.444699	-0.127124
C	-2.768684	1.508735	-0.633662
C	-1.992202	2.246897	-1.719150
C	-3.226378	0.116005	-1.043297
C	0.351815	2.368206	0.719939
C	0.017988	0.024824	-0.173999
C	-3.850686	-0.685093	0.091295
C	-0.003272	-0.840899	0.916457
C	0.625533	-0.437505	-1.337826
C	-4.268951	-2.078853	-0.352303
C	0.511721	-2.126101	0.842107
C	1.155358	-1.711569	-1.435261
C	2.637082	1.460325	1.168050
C	1.084794	-2.555544	-0.341191
C	3.546856	2.157039	-0.558688
H	-3.628023	2.087381	-0.283245
H	-2.235028	1.904366	-2.727322
H	-2.156970	3.328863	-1.674379
H	-2.391906	-0.444794	-1.476743
H	-3.958852	0.235710	-1.849568
H	0.177297	2.175440	1.777174
H	0.089643	3.406704	0.516043
H	-4.719071	-0.146238	0.482923
H	-3.144488	-0.763165	0.919383
H	0.687069	0.220264	-2.192193
H	-4.719806	-2.637988	0.467456
H	-4.997219	-2.041132	-1.164078
H	-3.410828	-2.651839	-0.706854
H	0.470397	-2.778637	1.702398
H	1.621418	-2.041050	-2.352919
H	2.396482	0.991029	2.110001
H	4.293631	2.353391	-1.311863

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	1.734113
Cl2	C21	1.723533
O3	C8	1.395014
O3	C9	1.418421
O4	C8	1.399765
O4	C10	1.411545
N5	N6	1.335410
N5	C20	1.342030
N5	C12	1.435216
N6	C22	1.310604
N7	C20	1.306857
N7	C22	1.349796
C8	C12	1.540725
C8	C13	1.527966
C9	C11	1.522163
C9	H23	1.093658
C9	C10	1.525153
C10	H25	1.095355
C10	H24	1.092109
C11	H27	1.095865
C11	C14	1.522766
C11	H26	1.094858
C12	H29	1.090315
C12	H28	1.088743
C13	C15	1.392488
C13	C16	1.391888
C14	H31	1.091119
C14	H30	1.094454
C14	C17	1.521280
C15	C18	1.386539
C16	C19	1.383274
C16	H32	1.079995
C17	H35	1.091052
C17	H34	1.091227
C17	H33	1.089911
C18	C21	1.383123
C18	H36	1.080561
C19	H37	1.080678
C19	C21	1.383569
C20	H38	1.079536
C22	H39	1.078656

Total SCF energy

	Value	Units
Total Energy	-1817.01523880	Eh
Nuclear Repulsion	2239.73067234	Eh
Electronic Energy	-4056.74591115	Eh
One Electron Energy	-6944.78066043	Eh
Two Electron Energy	2888.03474928	Eh
Potential Energy	-3628.93634781	Eh
Kinetic Energy	1811.92110900	Eh
Virial Ratio	2.00281145
Dispersion correction	-0.024340219	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.57699	23.90911	-1.66788
y	9.29975	-9.06651	0.23324
z	-10.17840	9.88586	-0.29254
μ [Debye]			4.34477

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.0152388	Eh
Final Single Point Energy	-1817.03957902
Nuclear Repulsion	2239.73067234	Eh
Dispersion correction	-0.024340219	Eh

Report data

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