propiconazole_RR_CONF99_gas

Title:	propiconazole_RR_CONF99_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207335
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_CONF99_gas
Cl	2.535167	-0.610329	-1.719680
Cl	0.699434	-5.467330	-0.538202
O	-1.112448	0.810597	0.523309
O	0.233262	1.190857	-1.231419
N	1.048399	2.505476	1.130016
N	0.307297	2.994299	2.129500
N	1.008636	4.651778	0.790089
C	0.148283	0.530152	-0.004683
C	-1.854679	1.615310	-0.382733
C	-1.084212	1.411411	-1.678970
C	-3.305975	1.184675	-0.446577
C	1.218985	1.092806	0.941278
C	0.313055	-0.979210	-0.162545
C	-4.155128	1.570254	0.761935
C	1.339713	-1.560344	-0.905210
C	-0.577654	-1.839573	0.472580
C	-3.748892	0.921436	2.078950
C	1.461995	-2.936752	-1.026210
C	-0.473328	-3.215544	0.371009
C	1.451084	3.508636	0.334848
C	0.549841	-3.756928	-0.386889
C	0.314422	4.281897	1.888058
H	-1.792758	2.665013	-0.064310
H	-1.466414	0.548713	-2.241391
H	-1.091747	2.284683	-2.330657
H	-3.347684	0.103492	-0.615098
H	-3.744522	1.649046	-1.336409
H	2.216406	0.899843	0.547803
H	1.138004	0.608072	1.912790
H	-5.192418	1.307821	0.538943
H	-4.141943	2.658558	0.873321
H	-1.380326	-1.420788	1.062289
H	-4.477050	1.152098	2.856884
H	-3.703684	-0.165568	1.987436
H	-2.776136	1.265477	2.426281
H	2.262867	-3.359805	-1.615530
H	-1.182599	-3.856708	0.874801
H	2.057748	3.355653	-0.543852
H	-0.192755	4.983376	2.531858

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	1.730607
Cl2	C21	1.723586
O3	C9	1.421050
O3	C8	1.395302
O4	C10	1.408788
O4	C8	1.395935
N5	C12	1.435395
N5	C20	1.341930
N5	N6	1.336843
N6	C22	1.310059
N7	C22	1.350659
N7	C20	1.307585
C8	C12	1.535521
C8	C13	1.526514
C9	C10	1.521652
C9	C11	1.515184
C9	H23	1.098683
C10	H24	1.098473
C10	H25	1.089659
C11	C14	1.526510
C11	H27	1.095338
C11	H26	1.095032
C12	H28	1.089452
C12	H29	1.088743
C13	C15	1.394021
C13	C16	1.391751
C14	C17	1.523326
C14	H31	1.094069
C14	H30	1.092963
C15	C18	1.387117
C16	C19	1.383653
C16	H32	1.080472
C17	H34	1.091786
C17	H33	1.090229
C17	H35	1.088695
C18	C21	1.383273
C18	H36	1.080587
C19	C21	1.383612
C19	H37	1.080723
C20	H38	1.078684
C22	H39	1.078786

Total SCF energy

	Value	Units
Total Energy	-1817.01820799	Eh
Nuclear Repulsion	2178.12034703	Eh
Electronic Energy	-3995.13855502	Eh
One Electron Energy	-6821.38049417	Eh
Two Electron Energy	2826.24193915	Eh
Potential Energy	-3628.93930359	Eh
Kinetic Energy	1811.92109560	Eh
Virial Ratio	2.00281310
Dispersion correction	-0.022670839	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.72333	29.00614	-0.71720
y	22.18955	-22.87467	-0.68512
z	9.69533	-10.16415	-0.46882
μ [Debye]			2.78852

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01820799	Eh
Final Single Point Energy	-1817.04087883
Nuclear Repulsion	2178.12034703	Eh
Dispersion correction	-0.022670839	Eh

Report data

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