propiconazole_RR_CONF104_gas

Title:	propiconazole_RR_CONF104_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434932
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_RR_CONF104_gas
Cl	0.435343	-1.199825	2.306898
Cl	1.355220	-5.371848	-0.875045
O	-0.699900	0.833866	0.530059
O	0.093497	1.120291	-1.550550
N	1.431546	2.649108	0.472910
N	1.672592	3.581169	-0.454054
N	0.729403	4.504807	1.360263
C	0.388919	0.568183	-0.306067
C	-1.704325	1.535444	-0.190453
C	-1.305045	1.269682	-1.634379
C	-3.078474	1.030355	0.195415
C	1.657615	1.254486	0.223050
C	0.617969	-0.936944	-0.410741
C	-4.193581	1.787706	-0.517231
C	0.649301	-1.787396	0.693297
C	0.845170	-1.506611	-1.659255
C	-5.577089	1.315621	-0.095551
C	0.873934	-3.148949	0.557155
C	1.070848	-2.862534	-1.821316
C	0.860546	3.217115	1.546591
C	1.078924	-3.678887	-0.704431
C	1.242026	4.675732	0.121702
H	-1.627800	2.608876	0.032527
H	-1.785500	0.358825	-2.018845
H	-1.525694	2.094999	-2.310057
H	-3.204009	1.130846	1.276814
H	-3.145795	-0.039377	-0.027598
H	2.460895	1.160201	-0.506187
H	1.981551	0.776868	1.147155
H	-4.090918	1.675350	-1.601270
H	-4.095012	2.858242	-0.314309
H	0.844402	-0.870808	-2.533361
H	-5.727934	1.444544	0.977111
H	-6.361086	1.872672	-0.607882
H	-5.721101	0.258339	-0.322436
H	0.888820	-3.785895	1.429971
H	1.239736	-3.275699	-2.805522
H	0.568141	2.658189	2.421792
H	1.304951	5.636089	-0.365574

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	1.730528
Cl2	C21	1.723823
O3	C8	1.398292
O3	C9	1.421344
O4	C10	1.408994
O4	C8	1.393139
N5	C12	1.434750
N5	C20	1.342186
N5	N6	1.336452
N6	C22	1.309561
N7	C20	1.307695
N7	C22	1.351307
C8	C12	1.536413
C8	C13	1.526050
C9	C10	1.521505
C9	H23	1.099014
C9	C11	1.514033
C10	H25	1.089208
C10	H24	1.099232
C11	H27	1.094803
C11	H26	1.093289
C11	C14	1.524765
C12	H29	1.089506
C12	H28	1.089006
C13	C15	1.393969
C13	C16	1.391017
C14	H31	1.094048
C14	H30	1.094671
C14	C17	1.521438
C15	C18	1.386658
C16	H32	1.080883
C16	C19	1.384096
C17	H33	1.090862
C17	H34	1.089697
C17	H35	1.090899
C18	C21	1.383638
C18	H36	1.080615
C19	C21	1.383448
C19	H37	1.080690
C20	H38	1.078831
C22	H39	1.078741

Total SCF energy

	Value	Units
Total Energy	-1817.01931450	Eh
Nuclear Repulsion	2153.98095328	Eh
Electronic Energy	-3971.00026777	Eh
One Electron Energy	-6773.01953697	Eh
Two Electron Energy	2802.01926920	Eh
Potential Energy	-3628.93807618	Eh
Kinetic Energy	1811.91876168	Eh
Virial Ratio	2.00281500
Dispersion correction	-0.021364294	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.66849	27.92199	-0.74651
y	24.51821	-25.27529	-0.75708
z	-7.65899	7.11478	-0.54420
μ [Debye]			3.03593

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.0193145	Eh
Final Single Point Energy	-1817.04067879
Nuclear Repulsion	2153.98095328	Eh
Dispersion correction	-0.021364294	Eh

Report data

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