propiconazole_RR_CONF11_gas

Title:	propiconazole_RR_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207451
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_RR_CONF11_gas
Cl	-0.646257	-0.611636	2.565256
Cl	1.833227	-4.165576	-0.528842
O	-1.750049	1.407958	0.744858
O	-0.705718	1.947662	-1.139927
N	1.780535	2.235203	0.363323
N	2.721732	1.434629	0.872730
N	3.494162	2.490469	-0.947954
C	-0.507503	1.371012	0.118032
C	-2.766451	1.356150	-0.244139
C	-1.988691	1.534999	-1.559449
C	-3.566714	0.068519	-0.172980
C	0.453045	2.260954	0.911862
C	0.040311	-0.048226	-0.020790
C	-4.739758	0.066499	-1.146771
C	0.023601	-0.979385	1.015097
C	0.658015	-0.428846	-1.208106
C	-5.569870	-1.205517	-1.056820
C	0.566964	-2.245963	0.862997
C	1.212077	-1.684146	-1.383287
C	2.256933	2.852738	-0.728743
C	1.155594	-2.590735	-0.340036
C	3.730203	1.621701	0.058705
H	-3.435309	2.206603	-0.068675
H	-1.938341	0.593707	-2.122090
H	-2.404588	2.302803	-2.211380
H	-3.938078	-0.061546	0.846882
H	-2.909070	-0.783359	-0.374960
H	0.512798	1.921109	1.943429
H	0.069587	3.282524	0.906686
H	-4.378293	0.186616	-2.173289
H	-5.377787	0.933657	-0.949586
H	0.718478	0.280119	-2.022035
H	-4.968948	-2.087189	-1.283412
H	-5.981091	-1.337745	-0.055154
H	-6.405006	-1.186204	-1.756578
H	0.537950	-2.949805	1.682299
H	1.687592	-1.948144	-2.317054
H	1.675218	3.545663	-1.316218
H	4.673100	1.116748	0.197183

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	1.728277
Cl2	C21	1.724807
O3	C9	1.419110
O3	C8	1.392191
O4	C10	1.411492
O4	C8	1.397954
N5	C12	1.436589
N5	C20	1.341981
N5	N6	1.336513
N6	C22	1.309445
N7	C22	1.350495
N7	C20	1.307680
C8	C12	1.531279
C8	C13	1.527615
C9	C10	1.538486
C9	C11	1.517721
C9	H23	1.096097
C10	H24	1.097784
C10	H25	1.089728
C11	C14	1.524567
C11	H27	1.094983
C11	H26	1.093136
C12	H29	1.091179
C12	H28	1.087748
C13	C15	1.392982
C13	C16	1.391456
C14	C17	1.521579
C14	H30	1.094908
C14	H31	1.094498
C15	C18	1.386578
C16	C19	1.383276
C16	H32	1.081096
C17	H34	1.090835
C17	H33	1.090778
C17	H35	1.089718
C18	C21	1.382983
C18	H36	1.080505
C19	C21	1.383281
C19	H37	1.080616
C20	H38	1.078733
C22	H39	1.078521

Total SCF energy

	Value	Units
Total Energy	-1817.01788028	Eh
Nuclear Repulsion	2202.12693171	Eh
Electronic Energy	-4019.14481199	Eh
One Electron Energy	-6869.59104112	Eh
Two Electron Energy	2850.44622913	Eh
Potential Energy	-3628.93908275	Eh
Kinetic Energy	1811.92120247	Eh
Virial Ratio	2.00281286
Dispersion correction	-0.022909772	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.46907	28.68702	-1.78206
y	12.13573	-11.82700	0.30873
z	-13.12539	12.55939	-0.56600
μ [Debye]			4.81696

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01788028	Eh
Final Single Point Energy	-1817.04079005
Nuclear Repulsion	2202.12693171	Eh
Dispersion correction	-0.022909772	Eh

Report data

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