propiconazole_RR_CONF160_water

Title:	propiconazole_RR_CONF160_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207172
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_water
Cl	1.898192	-0.685692	-2.151442
Cl	0.878228	-5.448096	0.005590
O	-0.829574	0.896365	1.087105
O	-0.183229	1.076054	-1.058073
N	1.397810	2.602527	0.805731
N	1.725121	3.401461	-0.214454
N	0.800169	4.590926	1.450358
C	0.185129	0.553296	0.186879
C	-1.950606	1.424079	0.379491
C	-1.291803	1.944224	-0.887683
C	-3.019316	0.367735	0.137061
C	1.491721	1.170009	0.714834
C	0.354944	-0.958815	0.092749
C	-4.324929	0.946852	-0.404483
C	1.101991	-1.584682	-0.904045
C	-0.209249	-1.772978	1.070197
C	-5.065243	1.837455	0.584029
C	1.263555	-2.961839	-0.941707
C	-0.061330	-3.149439	1.059274
C	0.839042	3.323469	1.779678
C	0.675459	-3.733037	0.044664
C	1.351016	4.575599	0.221327
H	-2.346640	2.240796	0.985484
H	-1.928303	1.869945	-1.770034
H	-0.971863	2.986340	-0.788106
H	-3.220873	-0.151870	1.078269
H	-2.638438	-0.384485	-0.560637
H	2.333984	0.923682	0.072983
H	1.703602	0.769283	1.705787
H	-4.973289	0.115250	-0.687907
H	-4.136417	1.501271	-1.328703
H	-0.783654	-1.328160	1.869421
H	-5.272926	1.305751	1.514472
H	-4.503989	2.737463	0.838572
H	-6.020981	2.164406	0.173137
H	1.843914	-3.420930	-1.729645
H	-0.515413	-3.749452	1.834972
H	0.502590	2.894407	2.709521
H	1.489952	5.465908	-0.371631

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	1.731508
Cl2	C21	1.727446
O3	C9	1.426854
O3	C8	1.399187
O4	C10	1.418340
O4	C8	1.399596
N5	C12	1.438468
N5	N6	1.336490
N5	C20	1.334373
N6	C22	1.307081
N7	C22	1.346917
N7	C20	1.310118
C8	C12	1.538263
C8	C13	1.524525
C9	C11	1.522096
C9	C10	1.519968
C9	H23	1.091374
C10	H25	1.094661
C10	H24	1.090501
C11	C14	1.527505
C11	H27	1.094388
C11	H26	1.093841
C12	H29	1.089708
C12	H28	1.087224
C13	C15	1.394054
C13	C16	1.391610
C14	C17	1.522627
C14	H31	1.094121
C14	H30	1.091907
C15	C18	1.387113
C16	C19	1.384429
C16	H32	1.080076
C17	H33	1.091589
C17	H34	1.090785
C17	H35	1.090488
C18	C21	1.383304
C18	H36	1.080938
C19	C21	1.383068
C19	H37	1.080701
C20	H38	1.077916
C22	H39	1.078681

Solvation input


CPCM Dielectric	-0.02785234Eh
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	-1817.03365034	Eh
Nuclear Repulsion	2167.35022521	Eh
Electronic Energy	-3984.38387555	Eh
One Electron Energy	-6800.07576465	Eh
Two Electron Energy	2815.69188909	Eh
Potential Energy	-3628.95965521	Eh
Kinetic Energy	1811.92600488	Eh
Virial Ratio	2.00281890
Dispersion correction	-0.022211960	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.47456	30.12532	-1.34924
y	23.18229	-24.10791	-0.92562
z	8.24286	-7.30825	0.93461
μ [Debye]			4.78959

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03365034	Eh
Final Single Point Energy	-1817.0558623
CPCM Dielectric	-0.02785234	Eh
Nuclear Repulsion	2167.35022521	Eh
Dispersion correction	-0.022211960	Eh

Report data

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