propiconazole_RS_CONF25_gas

Title:	propiconazole_RS_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207040
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_CONF25_gas
Cl	0.461679	-1.884248	-1.770151
Cl	4.927358	0.671390	-0.396858
O	-1.383679	-1.499029	0.472267
O	-1.399911	0.413717	1.629546
N	-1.407157	1.907404	-0.863739
N	-0.525502	2.278072	-1.797216
N	-1.107206	4.033305	-0.529616
C	-1.003566	-0.154719	0.416041
C	-1.715247	-1.851902	1.808181
C	-1.294048	-0.611762	2.594812
C	-3.199144	-2.164412	1.927978
C	-1.788638	0.531122	-0.708180
C	0.500500	-0.000597	0.210907
C	-3.707349	-3.221326	0.952153
C	1.219472	-0.721502	-0.739692
C	1.196425	0.952274	0.947449
C	-3.042355	-4.582512	1.110462
C	2.578540	-0.522918	-0.927337
C	2.551813	1.171202	0.777028
C	-1.738467	2.967659	-0.110568
C	3.237341	0.422565	-0.162380
C	-0.377027	3.557524	-1.560969
H	-1.117879	-2.722239	2.095792
H	-1.957341	-0.376880	3.427580
H	-0.269125	-0.698167	2.974164
H	-3.770212	-1.239562	1.793952
H	-3.389232	-2.495948	2.954832
H	-2.854452	0.465523	-0.481941
H	-1.608001	0.026573	-1.654555
H	-3.575767	-2.865393	-0.071806
H	-4.785341	-3.327662	1.098809
H	0.663995	1.551934	1.672252
H	-3.505564	-5.320303	0.455873
H	-1.982304	-4.552553	0.856427
H	-3.130114	-4.953123	2.133711
H	3.112045	-1.096785	-1.671329
H	3.063417	1.920629	1.363863
H	-2.432301	2.912832	0.713387
H	0.277734	4.172901	-2.157364

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	1.728605
Cl2	C21	1.724254
O3	C9	1.420958
O3	C8	1.398148
O4	C10	1.412286
O4	C8	1.397427
N5	C12	1.436621
N5	C20	1.342078
N5	N6	1.336447
N6	C22	1.309525
N7	C22	1.350266
N7	C20	1.307552
C8	C12	1.533163
C8	C13	1.525794
C9	C10	1.527791
C9	C11	1.521172
C9	H23	1.094100
C10	H25	1.096285
C10	H24	1.090243
C11	C14	1.525639
C11	H27	1.095664
C11	H26	1.095185
C12	H28	1.091534
C12	H29	1.087578
C13	C15	1.392933
C13	C16	1.390960
C14	C17	1.523189
C14	H31	1.093107
C14	H30	1.092014
C15	C18	1.386258
C16	C19	1.383492
C16	H32	1.080932
C17	H35	1.091830
C17	H34	1.090477
C17	H33	1.089672
C18	C21	1.383154
C18	H36	1.080498
C19	C21	1.383074
C19	H37	1.080627
C20	H38	1.078570
C22	H39	1.078465

Total SCF energy

	Value	Units
Total Energy	-1817.01715205	Eh
Nuclear Repulsion	2196.49971797	Eh
Electronic Energy	-4013.51687002	Eh
One Electron Energy	-6858.41772496	Eh
Two Electron Energy	2844.90085494	Eh
Potential Energy	-3628.93467145	Eh
Kinetic Energy	1811.91751941	Eh
Virial Ratio	2.00281449
Dispersion correction	-0.022665686	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.76554	31.88527	-0.88027
y	-15.21613	14.11805	-1.09808
z	17.22455	-15.93692	1.28764
μ [Debye]			4.84856

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01715205	Eh
Final Single Point Energy	-1817.03981773
Nuclear Repulsion	2196.49971797	Eh
Dispersion correction	-0.022665686	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License