propiconazole_RR_CONF160_gas

Title:	propiconazole_RR_CONF160_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207414
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_CONF160_gas
Cl	1.891262	-0.694361	-2.156674
Cl	0.879290	-5.458342	-0.000188
O	-0.828676	0.877881	1.091756
O	-0.202120	1.046578	-1.059038
N	1.369974	2.609286	0.799701
N	1.735946	3.417712	-0.199394
N	0.802404	4.600729	1.462189
C	0.180666	0.541368	0.180786
C	-1.942870	1.421066	0.393025
C	-1.284932	1.933317	-0.882457
C	-3.023476	0.372960	0.159058
C	1.485842	1.181965	0.690349
C	0.362373	-0.969347	0.093825
C	-4.324909	0.945034	-0.400210
C	1.105630	-1.592455	-0.908205
C	-0.196777	-1.783830	1.073302
C	-5.077005	1.849693	0.568372
C	1.264783	-2.970276	-0.941988
C	-0.050103	-3.159885	1.060449
C	0.808566	3.332572	1.781240
C	0.681920	-3.746254	0.043513
C	1.379083	4.599130	0.240650
H	-2.329198	2.241788	1.001981
H	-1.930506	1.867057	-1.759635
H	-0.944559	2.969369	-0.785097
H	-3.232923	-0.129552	1.108112
H	-2.638962	-0.394950	-0.519072
H	2.311070	0.963742	0.016346
H	1.727161	0.765170	1.669418
H	-4.970698	0.110046	-0.679828
H	-4.130831	1.485082	-1.331982
H	-0.770092	-1.329859	1.868557
H	-5.286988	1.333682	1.506705
H	-4.522617	2.756981	0.810997
H	-6.031835	2.163839	0.147424
H	1.840654	-3.428610	-1.733200
H	-0.500866	-3.766128	1.833292
H	0.432989	2.897627	2.694050
H	1.549698	5.495252	-0.335174

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	1.726982
Cl2	C21	1.723981
O3	C9	1.422921
O3	C8	1.400671
O4	C10	1.410663
O4	C8	1.392453
N5	C12	1.436185
N5	C20	1.342289
N5	N6	1.336293
N6	C22	1.310244
N7	C22	1.350822
N7	C20	1.307690
C8	C12	1.540618
C8	C13	1.524086
C9	C10	1.523856
C9	C11	1.523475
C9	H23	1.092548
C10	H25	1.094868
C10	H24	1.091145
C11	C14	1.527671
C11	H27	1.094256
C11	H26	1.094116
C12	H29	1.091114
C12	H28	1.087613
C13	C15	1.394546
C13	C16	1.391189
C14	C17	1.523879
C14	H31	1.094311
C14	H30	1.091987
C15	C18	1.387394
C16	C19	1.383910
C16	H32	1.080375
C17	H33	1.091251
C17	H34	1.090589
C17	H35	1.089764
C18	C21	1.383143
C18	H36	1.080608
C19	C21	1.383418
C19	H37	1.080742
C20	H38	1.078637
C22	H39	1.078757

Total SCF energy

	Value	Units
Total Energy	-1817.01637529	Eh
Nuclear Repulsion	2165.95797280	Eh
Electronic Energy	-3982.97434809	Eh
One Electron Energy	-6797.03573597	Eh
Two Electron Energy	2814.06138788	Eh
Potential Energy	-3628.92678134	Eh
Kinetic Energy	1811.91040605	Eh
Virial Ratio	2.00281800
Dispersion correction	-0.022190803	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.44376	30.37995	-1.06381
y	23.31252	-23.96426	-0.65173
z	8.22053	-7.77363	0.44690
μ [Debye]			3.36840

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01637529	Eh
Final Single Point Energy	-1817.03856609
Nuclear Repulsion	2165.9579728	Eh
Dispersion correction	-0.022190803	Eh

Report data

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