propiconazole_RS_CONF163_water

Title:	propiconazole_RS_CONF163_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434564
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_RS_CONF163_water
Cl	1.149844	-1.443881	-2.129420
Cl	4.899479	1.494312	0.252069
O	-0.967737	-1.790133	-0.096018
O	-1.477455	-0.100049	1.289536
N	-1.378489	1.742234	-1.002321
N	-2.037306	2.522883	-0.141418
N	-0.475339	3.705429	-1.237964
C	-0.840082	-0.404654	0.086568
C	-1.566177	-2.374023	1.065094
C	-1.401409	-1.267212	2.093917
C	-3.010913	-2.759041	0.790218
C	-1.574383	0.318177	-1.053365
C	0.630279	0.010864	0.130038
C	-3.619665	-3.598815	1.906556
C	1.568215	-0.389037	-0.820320
C	1.061058	0.900120	1.110334
C	-5.067965	-3.967062	1.623418
C	2.880521	0.057938	-0.789672
C	2.365369	1.360705	1.167830
C	-0.445276	2.457761	-1.633242
C	3.267150	0.931037	0.211382
C	-1.464782	3.683360	-0.324937
H	-0.986430	-3.260376	1.335423
H	-2.195929	-1.226462	2.837758
H	-0.439821	-1.332361	2.614089
H	-3.050124	-3.325160	-0.144777
H	-3.612123	-1.856139	0.636362
H	-2.640064	0.097976	-1.002973
H	-1.209480	-0.035919	-2.015371
H	-3.565507	-3.059978	2.856968
H	-3.027728	-4.508932	2.039004
H	0.361919	1.250389	1.855994
H	-5.695279	-3.077214	1.546390
H	-5.161277	-4.516823	0.685011
H	-5.481433	-4.593644	2.414318
H	3.585572	-0.268950	-1.540954
H	2.664662	2.048298	1.946085
H	0.211018	2.038642	-2.380005
H	-1.782845	4.559094	0.218428

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	1.732476
Cl2	C21	1.727261
O3	C8	1.403277
O3	C9	1.430818
O4	C10	1.419536
O4	C8	1.395049
N5	C20	1.334514
N5	C12	1.438373
N5	N6	1.335892
N6	C22	1.306970
N7	C20	1.309131
N7	C22	1.346515
C8	C13	1.528563
C8	C12	1.536597
C9	C10	1.520084
C9	C11	1.520216
C9	H23	1.093072
C10	H24	1.089138
C10	H25	1.095205
C11	H26	1.093729
C11	C14	1.523814
C11	H27	1.095608
C12	H28	1.089359
C12	H29	1.088115
C13	C15	1.393853
C13	C16	1.391879
C14	C17	1.520969
C14	H30	1.093874
C14	H31	1.093730
C15	C18	1.386677
C16	C19	1.384439
C16	H32	1.080506
C17	H35	1.090451
C17	H33	1.091460
C17	H34	1.091582
C18	C21	1.383435
C18	H36	1.080915
C19	H37	1.080760
C19	C21	1.382974
C20	H38	1.078906
C22	H39	1.078573

Solvation input


CPCM Dielectric	-0.02929373Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1817.03439675	Eh
Nuclear Repulsion	2175.43845732	Eh
Electronic Energy	-3992.47285407	Eh
One Electron Energy	-6816.47988994	Eh
Two Electron Energy	2824.00703587	Eh
Potential Energy	-3628.96403007	Eh
Kinetic Energy	1811.92963332	Eh
Virial Ratio	2.00281731
Dispersion correction	-0.022126030	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.29458	37.77064	-0.52394
y	-19.87208	17.98733	-1.88474
z	15.56597	-14.75268	0.81329
μ [Debye]			5.38490

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03439675	Eh
Final Single Point Energy	-1817.05652278
CPCM Dielectric	-0.02929373	Eh
Nuclear Repulsion	2175.43845732	Eh
Dispersion correction	-0.022126030	Eh

Report data

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