propiconazole_RS_CONF296_gas

Title:	propiconazole_RS_CONF296_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434674
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_RS_CONF296_gas
Cl	1.071285	-0.518069	-2.334810
Cl	5.741195	-0.347539	0.220311
O	-0.950983	-0.664563	-0.198121
O	-0.682545	0.442813	1.706884
N	-2.060023	1.870450	-0.436333
N	-2.800302	2.422456	0.528652
N	-4.103931	1.718232	-1.156331
C	-0.261373	0.391295	0.379639
C	-1.084768	-1.670329	0.790814
C	-1.014790	-0.870340	2.105916
C	-2.357752	-2.468762	0.575324
C	-0.641960	1.705577	-0.309473
C	1.253934	0.189613	0.302889
C	-3.647853	-1.659422	0.513476
C	1.915973	-0.217472	-0.854670
C	2.036300	0.448379	1.424248
C	-4.873259	-2.556941	0.415153
C	3.292266	-0.385392	-0.885871
C	3.411152	0.290202	1.418323
C	-2.854771	1.447842	-1.430396
C	4.031401	-0.134458	0.256615
C	-4.015981	2.311996	0.054076
H	-0.227678	-2.354466	0.731399
H	-1.965161	-0.838424	2.641331
H	-0.256998	-1.283422	2.779244
H	-2.417241	-3.203542	1.386099
H	-2.252176	-3.053792	-0.342849
H	-0.198015	1.744024	-1.303666
H	-0.242348	2.538960	0.266647
H	-3.624597	-0.985953	-0.342833
H	-3.744234	-1.018592	1.394134
H	1.553634	0.785734	2.330920
H	-4.830992	-3.191796	-0.471398
H	-4.962300	-3.212201	1.283621
H	-5.786850	-1.966858	0.350762
H	3.778727	-0.707957	-1.795341
H	3.990773	0.495602	2.307051
H	-2.478570	0.958126	-2.315320
H	-4.872974	2.680420	0.595772

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	1.730512
Cl2	C21	1.723403
O3	C8	1.387157
O3	C9	1.416847
O4	C10	1.412085
O4	C8	1.393420
N5	C20	1.341038
N5	N6	1.335635
N5	C12	1.433241
N6	C22	1.309694
N7	C20	1.307143
N7	C22	1.351065
C8	C13	1.530595
C8	C12	1.532011
C9	C10	1.540900
C9	C11	1.518031
C9	H23	1.098261
C10	H25	1.094649
C10	H24	1.091280
C11	C14	1.524210
C11	H26	1.095809
C11	H27	1.093823
C12	H29	1.089097
C12	H28	1.089488
C13	C16	1.391583
C13	C15	1.394258
C14	H31	1.093394
C14	C17	1.522113
C14	H30	1.089663
C15	C18	1.386850
C16	C19	1.383934
C16	H32	1.081124
C17	H33	1.091238
C17	H35	1.089492
C17	H34	1.091573
C18	H36	1.080661
C18	C21	1.383677
C19	H37	1.080735
C19	C21	1.383694
C20	H38	1.079092
C22	H39	1.078707

Total SCF energy

	Value	Units
Total Energy	-1817.01704570	Eh
Nuclear Repulsion	2181.06628767	Eh
Electronic Energy	-3998.08333336	Eh
One Electron Energy	-6827.29469886	Eh
Two Electron Energy	2829.21136550	Eh
Potential Energy	-3628.94125344	Eh
Kinetic Energy	1811.92420774	Eh
Virial Ratio	2.00281073
Dispersion correction	-0.022821564	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.11719	36.98908	0.87188
y	-10.60659	9.83524	-0.77136
z	11.72549	-11.19188	0.53361
μ [Debye]			3.25500

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.0170457	Eh
Final Single Point Energy	-1817.03986726
Nuclear Repulsion	2181.06628767	Eh
Dispersion correction	-0.022821564	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License