penconazole_CONF14_gas

Title:	penconazole_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435332
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H15Cl2N3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
penconazole_CONF14_gas
Cl	0.133878	-0.684706	2.171204
Cl	4.443267	1.345964	-0.235419
N	-1.299414	-1.864798	-0.692194
N	-1.933952	-2.644307	0.186640
N	0.072588	-3.507808	-0.317543
C	-1.539148	0.543843	-0.151735
C	-2.317559	1.807285	-0.540004
C	-1.870212	-0.610858	-1.109180
C	-0.045768	0.762257	-0.125363
C	-3.798789	1.750821	-0.180199
C	0.785098	0.235605	0.862521
C	0.577140	1.469523	-1.152493
C	-4.532833	3.027495	-0.563522
C	2.161763	0.411915	0.838799
C	1.946102	1.658766	-1.205021
C	-0.098485	-2.390464	-0.975602
C	2.733559	1.125057	-0.198130
C	-1.076873	-3.616508	0.380318
H	-1.870737	0.243477	0.844776
H	-1.866402	2.665395	-0.034587
H	-2.217652	2.004649	-1.613450
H	-1.501657	-0.381063	-2.111240
H	-2.947035	-0.756967	-1.179262
H	-4.281555	0.899964	-0.667859
H	-3.899773	1.576943	0.894559
H	-0.028297	1.892661	-1.944214
H	-4.103583	3.897105	-0.063646
H	-5.586281	2.977472	-0.289445
H	-4.481436	3.208448	-1.638373
H	2.776377	-0.011086	1.620410
H	2.394468	2.215055	-2.015975
H	0.600950	-1.932389	-1.658532
H	-1.290221	-4.438737	1.045061

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	C11	1.727342
Cl2	C17	1.724324
N3	C16	1.341222
N3	C8	1.439463
N3	N4	1.335149
N4	C18	1.310447
N5	C16	1.307962
N5	C18	1.349106
C6	H19	1.092339
C6	C8	1.536112
C6	C7	1.533937
C6	C9	1.509498
C7	C10	1.525349
C7	H20	1.093317
C7	H21	1.096002
C8	H22	1.092137
C8	H23	1.088948
C9	C12	1.394000
C9	C11	1.394136
C10	C13	1.521727
C10	H24	1.093084
C10	H25	1.093406
C11	C14	1.388112
C12	C15	1.382978
C12	H26	1.082784
C13	H29	1.091188
C13	H27	1.091033
C13	H28	1.089667
C14	C17	1.382297
C14	H30	1.080554
C15	H31	1.080803
C15	C17	1.385194
C16	H32	1.079553
C18	H33	1.078639

Total SCF energy

	Value	Units
Total Energy	-1589.14147907	Eh
Nuclear Repulsion	1569.96126804	Eh
Electronic Energy	-3159.10274711	Eh
One Electron Energy	-5296.74128515	Eh
Two Electron Energy	2137.63853804	Eh
Potential Energy	-3174.03066536	Eh
Kinetic Energy	1584.88918629	Eh
Virial Ratio	2.00268302
Dispersion correction	-0.017501735	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.89378	32.16315	-0.73062
y	12.28045	-10.87961	1.40084
z	-10.81909	9.99839	-0.82070
μ [Debye]			4.52533

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.14147907	Eh
Final Single Point Energy	-1589.1589808
Nuclear Repulsion	1569.96126804	Eh
Dispersion correction	-0.017501735	Eh

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