propiconazole_RR_CONF21_gas

Title:	propiconazole_RR_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434900
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_CONF21_gas
Cl	-0.759404	-0.550350	2.453685
Cl	1.812741	-4.180465	-0.473428
O	-1.798958	1.411326	0.501399
O	-0.572516	1.970122	-1.283090
N	1.768828	2.218069	0.430063
N	2.646784	1.409074	1.030799
N	3.596315	2.426336	-0.726800
C	-0.499860	1.385852	-0.014674
C	-2.729195	1.637724	-0.548761
C	-1.846622	1.648734	-1.796311
C	-3.849890	0.609619	-0.557748
C	0.398126	2.270965	0.858073
C	0.049561	-0.035480	-0.105786
C	-3.417081	-0.851298	-0.517188
C	-0.017941	-0.949022	0.943172
C	0.711766	-0.441418	-1.259372
C	-4.604368	-1.796426	-0.636217
C	0.515451	-2.223460	0.835477
C	1.257245	-1.706278	-1.390997
C	2.350866	2.811257	-0.623696
C	1.148394	-2.595021	-0.337041
C	3.726366	1.567126	0.306533
H	-3.170644	2.631232	-0.402447
H	-1.839563	0.678027	-2.306466
H	-2.136336	2.413365	-2.516852
H	-4.453340	0.797100	-1.453709
H	-4.513965	0.805833	0.288410
H	0.360815	1.943516	1.894296
H	0.034185	3.298531	0.808815
H	-2.891705	-1.045356	0.418471
H	-2.704042	-1.069713	-1.316678
H	0.814459	0.252693	-2.081511
H	-5.130468	-1.664473	-1.583266
H	-4.285833	-2.836986	-0.579458
H	-5.325980	-1.630595	0.165352
H	0.444544	-2.912605	1.664689
H	1.766971	-1.990477	-2.300463
H	1.836154	3.504897	-1.269735
H	4.644147	1.048521	0.534457

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	1.729265
Cl2	C21	1.724410
O3	C9	1.421068
O3	C8	1.398083
O4	C10	1.410685
O4	C8	1.398402
N5	C12	1.436946
N5	N6	1.336474
N5	C20	1.342031
N6	C22	1.309595
N7	C22	1.350160
N7	C20	1.307646
C8	C12	1.533457
C8	C13	1.526548
C9	H23	1.096970
C9	C10	1.528214
C9	C11	1.520867
C10	H24	1.096622
C10	H25	1.089850
C11	C14	1.524220
C11	H26	1.096379
C11	H27	1.093380
C12	H29	1.091225
C12	H28	1.087370
C13	C15	1.392634
C13	C16	1.390705
C14	H30	1.090475
C14	H31	1.093304
C14	C17	1.522198
C15	C18	1.385748
C16	C19	1.383742
C16	H32	1.080855
C17	H34	1.089702
C17	H33	1.091373
C17	H35	1.091209
C18	C21	1.383283
C18	H36	1.080528
C19	H37	1.080610
C19	C21	1.382945
C20	H38	1.078625
C22	H39	1.078528

Total SCF energy

	Value	Units
Total Energy	-1817.01680472	Eh
Nuclear Repulsion	2231.61874488	Eh
Electronic Energy	-4048.63554960	Eh
One Electron Energy	-6928.66596784	Eh
Two Electron Energy	2880.03041824	Eh
Potential Energy	-3628.93473044	Eh
Kinetic Energy	1811.91792572	Eh
Virial Ratio	2.00281408
Dispersion correction	-0.024145880	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.43454	24.74789	-1.68665
y	10.72858	-10.29375	0.43483
z	-12.06853	11.38584	-0.68269
μ [Debye]			4.75523

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01680472	Eh
Final Single Point Energy	-1817.0409506
Nuclear Repulsion	2231.61874488	Eh
Dispersion correction	-0.024145880	Eh

Report data

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