propiconazole_RR_CONF9_gas

Title:	propiconazole_RR_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207343
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_CONF9_gas
Cl	0.857168	0.014141	-3.005042
Cl	1.993406	-4.230231	0.002400
O	-1.285950	1.507886	0.670297
O	-1.253276	1.475042	-1.556295
N	1.544881	2.182880	0.663907
N	2.711480	1.547020	0.517766
N	2.378335	2.085632	2.668271
C	-0.453467	1.281149	-0.436425
C	-2.640924	1.305645	0.282619
C	-2.524193	0.979696	-1.211438
C	-3.313421	0.220547	1.101852
C	0.648264	2.345840	-0.446867
C	0.139970	-0.124970	-0.369106
C	-4.792339	0.073607	0.760155
C	0.746250	-0.748614	-1.457535
C	0.155466	-0.806875	0.843472
C	-5.479989	-0.984858	1.609833
C	1.310555	-2.010746	-1.351215
C	0.719200	-2.062905	0.977702
C	1.358229	2.490248	1.956945
C	1.290141	-2.661396	-0.131037
C	3.176087	1.512683	1.741585
H	-3.174078	2.252711	0.430222
H	-2.592495	-0.102161	-1.388645
H	-3.271904	1.477895	-1.827517
H	-3.208233	0.455247	2.164939
H	-2.799426	-0.732358	0.939126
H	0.185298	3.333143	-0.409751
H	1.235893	2.275101	-1.359515
H	-4.909543	-0.182799	-0.297595
H	-5.296491	1.035515	0.894798
H	-0.278937	-0.338855	1.715005
H	-6.534703	-1.079143	1.353028
H	-5.018300	-1.963520	1.472277
H	-5.419289	-0.739580	2.671099
H	1.768808	-2.473456	-2.213412
H	0.718065	-2.564289	1.934989
H	0.481359	3.001176	2.321985
H	4.128762	1.064127	1.975018

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	1.728837
Cl2	C21	1.724422
O3	C9	1.423780
O3	C8	1.403307
O4	C10	1.406956
O4	C8	1.389747
N5	C12	1.436766
N5	C20	1.342111
N5	N6	1.336648
N6	C22	1.309493
N7	C22	1.350343
N7	C20	1.307790
C8	C12	1.532151
C8	C13	1.527701
C9	C10	1.533648
C9	C11	1.516850
C9	H23	1.096802
C10	H24	1.098400
C10	H25	1.089416
C11	C14	1.524974
C11	H27	1.094851
C11	H26	1.093756
C12	H28	1.091092
C12	H29	1.087768
C13	C15	1.393264
C13	C16	1.391251
C14	C17	1.521566
C14	H30	1.094676
C14	H31	1.094333
C15	C18	1.386622
C16	C19	1.383266
C16	H32	1.080425
C17	H35	1.090931
C17	H34	1.090806
C17	H33	1.089615
C18	C21	1.382967
C18	H36	1.080500
C19	C21	1.383281
C19	H37	1.080641
C20	H38	1.078519
C22	H39	1.078556

Total SCF energy

	Value	Units
Total Energy	-1817.01792491	Eh
Nuclear Repulsion	2195.31115421	Eh
Electronic Energy	-4012.32907911	Eh
One Electron Energy	-6855.93368736	Eh
Two Electron Energy	2843.60460825	Eh
Potential Energy	-3628.93876191	Eh
Kinetic Energy	1811.92083701	Eh
Virial Ratio	2.00281309
Dispersion correction	-0.022709170	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.83112	33.90671	-1.92441
y	10.38828	-10.19344	0.19484
z	14.15218	-14.32781	-0.17563
μ [Debye]			4.93669

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01792491	Eh
Final Single Point Energy	-1817.04063408
Nuclear Repulsion	2195.31115421	Eh
Dispersion correction	-0.022709170	Eh

Report data

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