propiconazole_RS_CONF205_gas

Title:	propiconazole_RS_CONF205_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207053
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_CONF205_gas
Cl	1.597628	2.216544	1.198720
Cl	5.670155	-0.888672	-0.263827
O	-0.954247	-1.040943	-0.600697
O	-0.770473	0.444285	1.045890
N	-2.074448	1.478506	-1.250659
N	-2.643797	2.429322	-0.504490
N	-4.204949	1.274484	-1.626977
C	-0.292448	0.131691	-0.216207
C	-1.440898	-1.709178	0.560797
C	-0.980862	-0.785666	1.696343
C	-2.946120	-1.886286	0.467809
C	-0.660518	1.240443	-1.207219
C	1.220793	-0.094592	-0.213726
C	-3.502093	-2.779908	1.570257
C	2.120430	0.777596	0.399146
C	1.752307	-1.206594	-0.859794
C	-5.007857	-2.968244	1.457804
C	3.486847	0.537603	0.386462
C	3.111375	-1.465848	-0.887720
C	-3.022305	0.794512	-1.909860
C	3.973133	-0.587459	-0.254987
C	-3.917463	2.273738	-0.763922
H	-0.956745	-2.690172	0.635146
H	-1.733317	-0.640920	2.471772
H	-0.061311	-1.150681	2.169126
H	-3.189921	-2.322293	-0.505424
H	-3.432062	-0.905719	0.496024
H	-0.309425	0.952035	-2.199078
H	-0.171034	2.173428	-0.936737
H	-3.265969	-2.358602	2.552411
H	-3.007595	-3.755762	1.535930
H	1.080570	-1.894609	-1.353168
H	-5.390885	-3.601226	2.257913
H	-5.530245	-2.012410	1.511511
H	-5.277798	-3.434493	0.509368
H	4.161435	1.225980	0.875217
H	3.492938	-2.341359	-1.393585
H	-2.803722	-0.027739	-2.572583
H	-4.669611	2.905779	-0.318445

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	1.727198
Cl2	C21	1.723569
O3	C9	1.425635
O3	C8	1.400315
O4	C10	1.407172
O4	C8	1.385320
N5	C12	1.434489
N5	C20	1.341949
N5	N6	1.336031
N6	C22	1.309098
N7	C22	1.351303
N7	C20	1.307304
C8	C12	1.531963
C8	C13	1.530068
C9	C10	1.534266
C9	C11	1.518456
C9	H23	1.096486
C10	H25	1.096510
C10	H24	1.090151
C11	C14	1.524158
C11	H27	1.094736
C11	H26	1.093949
C12	H28	1.090977
C12	H29	1.087757
C13	C15	1.394873
C13	C16	1.391567
C14	C17	1.521657
C14	H31	1.094531
C14	H30	1.094477
C15	C18	1.387391
C16	C19	1.383856
C16	H32	1.080747
C17	H35	1.090774
C17	H34	1.090593
C17	H33	1.089748
C18	C21	1.383364
C18	H36	1.080654
C19	C21	1.383671
C19	H37	1.080745
C20	H38	1.078460
C22	H39	1.078727

Total SCF energy

	Value	Units
Total Energy	-1817.01798774	Eh
Nuclear Repulsion	2156.16101639	Eh
Electronic Energy	-3973.17900413	Eh
One Electron Energy	-6777.50917118	Eh
Two Electron Energy	2804.33016705	Eh
Potential Energy	-3628.94016533	Eh
Kinetic Energy	1811.92217758	Eh
Virial Ratio	2.00281238
Dispersion correction	-0.021849896	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.99061	39.58513	0.59452
y	-20.30573	18.96493	-1.34080
z	4.06028	-3.95388	0.10640
μ [Debye]			3.73784

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01798774	Eh
Final Single Point Energy	-1817.03983764
Nuclear Repulsion	2156.16101639	Eh
Dispersion correction	-0.021849896	Eh

Report data

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