propiconazole_RS_CONF11_gas

Title:	propiconazole_RS_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207082
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_RS_CONF11_gas
Cl	1.625695	1.977355	1.887217
Cl	4.624905	-0.361729	-1.840917
O	-1.542277	-0.937636	0.552269
O	-0.683916	0.162925	2.278418
N	-1.520320	1.519690	-0.996290
N	-0.635650	2.249234	-1.683078
N	-1.992199	1.142643	-3.083268
C	-0.742244	0.160771	0.890139
C	-1.418159	-1.921309	1.573686
C	-0.609951	-1.190828	2.660576
C	-2.794235	-2.373738	2.023242
C	-1.455870	1.436695	0.436564
C	0.635455	0.029664	0.244383
C	-3.631601	-2.997727	0.914114
C	1.730411	0.804162	0.621888
C	0.815673	-0.853766	-0.814822
C	-4.979967	-3.493435	1.415717
C	2.958090	0.685085	-0.010642
C	2.029093	-0.987520	-1.465958
C	-2.317939	0.858605	-1.849274
C	3.098710	-0.214593	-1.051965
C	-0.956950	1.995381	-2.926762
H	-0.856573	-2.779990	1.185526
H	-1.040628	-1.293608	3.657389
H	0.428225	-1.539177	2.692814
H	-3.325787	-1.523596	2.464553
H	-2.660737	-3.104149	2.828596
H	-0.927449	2.316731	0.795635
H	-2.463327	1.443463	0.855231
H	-3.079188	-3.829792	0.466817
H	-3.783009	-2.269838	0.114187
H	-0.020800	-1.449780	-1.150807
H	-4.862621	-4.263766	2.179467
H	-5.562736	-2.682609	1.855511
H	-5.572055	-3.921146	0.607045
H	3.791515	1.296566	0.303971
H	2.136186	-1.680342	-2.288306
H	-3.107313	0.197606	-1.528072
H	-0.428864	2.444765	-3.752700

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	1.728700
Cl2	C21	1.724345
O3	C9	1.423485
O3	C8	1.400252
O4	C10	1.408603
O4	C8	1.389505
N5	C12	1.436702
N5	C20	1.341943
N5	N6	1.336620
N6	C22	1.309361
N7	C22	1.350332
N7	C20	1.307488
C8	C12	1.530678
C8	C13	1.527169
C9	C10	1.538874
C9	C11	1.516700
C9	H23	1.096987
C10	H25	1.095534
C10	H24	1.090726
C11	C14	1.523387
C11	H26	1.095465
C11	H27	1.095407
C12	H29	1.091008
C12	H28	1.087485
C13	C15	1.393300
C13	C16	1.390986
C14	C17	1.521651
C14	H30	1.094334
C14	H31	1.092076
C15	C18	1.386171
C16	C19	1.383567
C16	H32	1.080651
C17	H33	1.091098
C17	H34	1.091090
C17	H35	1.089704
C18	C21	1.383311
C18	H36	1.080503
C19	C21	1.383072
C19	H37	1.080614
C20	H38	1.078518
C22	H39	1.078422

Total SCF energy

	Value	Units
Total Energy	-1817.01865220	Eh
Nuclear Repulsion	2188.33294222	Eh
Electronic Energy	-4005.35159442	Eh
One Electron Energy	-6841.96295882	Eh
Two Electron Energy	2836.61136440	Eh
Potential Energy	-3628.94415503	Eh
Kinetic Energy	1811.92550283	Eh
Virial Ratio	2.00281090
Dispersion correction	-0.022402517	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.01980	37.41388	-0.60593
y	-23.15944	21.93985	-1.21959
z	10.16563	-8.92030	1.24533
μ [Debye]			4.69057

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.0186522	Eh
Final Single Point Energy	-1817.04105472
Nuclear Repulsion	2188.33294222	Eh
Dispersion correction	-0.022402517	Eh

Report data

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