propiconazole_RR_CONF177_gas

Title:	propiconazole_RR_CONF177_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207407
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_CONF177_gas
Cl	0.418648	-1.411170	2.296000
Cl	1.681117	-5.371118	-1.035442
O	-0.856891	0.586994	0.562497
O	-0.023011	1.036168	-1.477431
N	1.179661	2.605434	0.521280
N	0.715667	3.076079	1.682709
N	0.732167	4.697236	0.132187
C	0.273657	0.450741	-0.237787
C	-1.806039	1.418784	-0.085753
C	-1.417943	1.248743	-1.545346
C	-3.208936	0.963778	0.259128
C	1.478164	1.212080	0.342162
C	0.620405	-1.024323	-0.402278
C	-4.295272	1.783072	-0.435188
C	0.699831	-1.914091	0.668543
C	0.901461	-1.523870	-1.669740
C	-4.304214	3.259513	-0.057538
C	1.023654	-3.249378	0.478236
C	1.227912	-2.851816	-1.883285
C	1.176004	3.586077	-0.395496
C	1.281801	-3.710638	-0.800134
C	0.463866	4.331364	1.404710
H	-1.658122	2.459038	0.230550
H	-1.928997	0.388628	-1.998313
H	-1.606931	2.131664	-2.156037
H	-3.343109	1.023845	1.342294
H	-3.311107	-0.091341	-0.010567
H	2.327431	1.108599	-0.335581
H	1.763640	0.802238	1.308430
H	-5.262993	1.344774	-0.181866
H	-4.206457	1.681516	-1.521631
H	0.858455	-0.855823	-2.518054
H	-5.161341	3.769441	-0.496717
H	-4.363913	3.388477	1.024225
H	-3.410823	3.783781	-0.398517
H	1.072532	-3.919649	1.324407
H	1.436359	-3.211727	-2.880742
H	1.505752	3.444405	-1.412526
H	0.080554	5.012429	2.148248

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	1.726444
Cl2	C21	1.723954
O3	C9	1.418797
O3	C8	1.391818
O4	C10	1.412670
O4	C8	1.402660
N5	C12	1.436183
N5	C20	1.342443
N5	N6	1.336306
N6	C22	1.310125
N7	C22	1.350986
N7	C20	1.307714
C8	C12	1.538446
C8	C13	1.524174
C9	C10	1.519850
C9	C11	1.514626
C9	H23	1.097295
C10	H24	1.098250
C10	H25	1.090050
C11	C14	1.527561
C11	H27	1.093824
C11	H26	1.093096
C12	H28	1.091466
C12	H29	1.087723
C13	C15	1.394508
C13	C16	1.391043
C14	C17	1.524000
C14	H31	1.094788
C14	H30	1.092136
C15	C18	1.387108
C16	C19	1.384056
C16	H32	1.080635
C17	H34	1.091058
C17	H35	1.090537
C17	H33	1.089758
C18	C21	1.383340
C18	H36	1.080582
C19	C21	1.383364
C19	H37	1.080697
C20	H38	1.078497
C22	H39	1.078715

Total SCF energy

	Value	Units
Total Energy	-1817.01764017	Eh
Nuclear Repulsion	2165.57811039	Eh
Electronic Energy	-3982.59575056	Eh
One Electron Energy	-6796.37438602	Eh
Two Electron Energy	2813.77863546	Eh
Potential Energy	-3628.93216672	Eh
Kinetic Energy	1811.91452655	Eh
Virial Ratio	2.00281642
Dispersion correction	-0.021955859	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.50886	26.02936	-0.47950
y	30.02436	-30.47911	-0.45474
z	-7.96993	6.98094	-0.98899
μ [Debye]			3.02336

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01764017	Eh
Final Single Point Energy	-1817.03959603
Nuclear Repulsion	2165.57811039	Eh
Dispersion correction	-0.021955859	Eh

Report data

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