propiconazole_RS_CONF171_gas

Title:	propiconazole_RS_CONF171_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434693
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_CONF171_gas
Cl	1.681143	2.164168	1.286427
Cl	5.510857	-1.188616	-0.285642
O	-1.115265	-0.830112	-0.618868
O	-0.775356	0.549837	1.123918
N	-2.037539	1.730048	-1.199003
N	-2.604438	2.605172	-0.362998
N	-4.165113	1.607817	-1.629237
C	-0.357228	0.255963	-0.175090
C	-1.749050	-1.437272	0.500583
C	-1.883041	-0.257575	1.450263
C	-3.058188	-2.066574	0.071777
C	-0.635961	1.426003	-1.135743
C	1.131071	-0.078064	-0.177541
C	-3.841275	-2.679400	1.231646
C	2.094550	0.711006	0.449567
C	1.575233	-1.209285	-0.854534
C	-3.128921	-3.826470	1.937569
C	3.439796	0.373688	0.419310
C	2.911979	-1.565819	-0.898013
C	-2.985475	1.138507	-1.941869
C	3.839301	-0.767593	-0.252622
C	-3.876712	2.501214	-0.657505
H	-1.077329	-2.193827	0.928144
H	-2.826256	0.281573	1.296030
H	-1.815386	-0.542603	2.501064
H	-2.858689	-2.836760	-0.678849
H	-3.670743	-1.302087	-0.414639
H	-0.283703	1.162260	-2.133889
H	-0.106423	2.319972	-0.815274
H	-4.795252	-3.038575	0.840275
H	-4.099590	-1.902834	1.957941
H	0.853305	-1.835287	-1.359311
H	-2.222183	-3.501618	2.449549
H	-3.773389	-4.281417	2.689367
H	-2.844792	-4.609347	1.232403
H	4.165666	0.999735	0.918294
H	3.225323	-2.454518	-1.427303
H	-2.768593	0.388860	-2.686418
H	-4.625560	3.097675	-0.160269

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	1.727113
Cl2	C21	1.724080
O3	C9	1.422497
O3	C8	1.396824
O4	C8	1.395928
O4	C10	1.409036
N5	C20	1.341772
N5	N6	1.336458
N5	C12	1.435572
N6	C22	1.310047
N7	C22	1.351146
N7	C20	1.307492
C8	C13	1.525324
C8	C12	1.539331
C9	H23	1.098359
C9	C11	1.514509
C9	C10	1.520372
C10	H25	1.090872
C10	H24	1.097325
C11	H27	1.093739
C11	H26	1.093812
C11	C14	1.527769
C12	H28	1.090844
C12	H29	1.087332
C13	C15	1.394341
C13	C16	1.391136
C14	H30	1.091902
C14	C17	1.523662
C14	H31	1.094206
C15	C18	1.387222
C16	C19	1.384159
C16	H32	1.080675
C17	H35	1.091277
C17	H33	1.090792
C17	H34	1.089732
C18	H36	1.080651
C18	C21	1.383336
C19	H37	1.080795
C19	C21	1.383337
C20	H38	1.078592
C22	H39	1.078788

Total SCF energy

	Value	Units
Total Energy	-1817.01759238	Eh
Nuclear Repulsion	2160.70334989	Eh
Electronic Energy	-3977.72094226	Eh
One Electron Energy	-6786.56950436	Eh
Two Electron Energy	2808.84856210	Eh
Potential Energy	-3628.93168064	Eh
Kinetic Energy	1811.91408827	Eh
Virial Ratio	2.00281664
Dispersion correction	-0.022157111	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.16543	37.30964	0.14421
y	-20.39728	19.12873	-1.26855
z	3.32408	-3.39371	-0.06963
μ [Debye]			3.24998

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01759238	Eh
Final Single Point Energy	-1817.03974949
Nuclear Repulsion	2160.70334989	Eh
Dispersion correction	-0.022157111	Eh

Report data

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