penconazole_CONF19_gas

Title:	penconazole_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466705
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C13H16Cl2N3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
penconazole_CONF19_gas
Cl	-0.533248	-0.513489	2.163481
Cl	4.141922	-1.506815	-0.209485
N	-2.381168	-0.776766	-0.639586
N	-1.505232	-1.771916	-0.823245
N	-3.144789	-2.569437	0.362097
C	-1.161639	1.363760	-0.222960
C	-1.083274	2.812436	-0.716503
C	-2.159546	0.594068	-1.097389
C	0.171692	0.652990	-0.193358
C	-0.184948	3.689658	0.148173
C	0.548508	-0.196816	0.847529
C	1.072730	0.787400	-1.250428
C	-0.162874	5.133265	-0.330620
C	1.768039	-0.857376	0.857700
C	2.290415	0.131041	-1.273615
C	-3.363870	-1.297340	0.084318
C	2.637175	-0.688614	-0.208416
C	-1.985548	-2.841230	-0.198671
H	-1.567919	1.393414	0.790569
H	-0.753074	2.853736	-1.759477
H	-2.095475	3.229664	-0.713814
H	-1.835031	0.551335	-2.138840
H	-3.139007	1.071713	-1.084804
H	-0.533870	3.648667	1.183822
H	0.831951	3.290627	0.156229
H	0.830830	1.443889	-2.077080
H	0.221898	5.211625	-1.348128
H	0.473484	5.745228	0.306493
H	-1.159564	5.575862	-0.318706
H	2.037165	-1.493941	1.689147
H	2.970896	0.267833	-2.102262
H	-4.227514	-0.724304	0.385869
H	-1.473641	-3.790959	-0.182266
H	-0.617472	-1.617517	-1.287207

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C11	1.732688
Cl2	C17	1.712810
N3	N4	1.338401
N3	C16	1.326928
N3	C8	1.462151
N4	H34	1.013517
N4	C18	1.328243
N5	C16	1.320374
N5	C18	1.316120
C6	H19	1.092330
C6	C7	1.532445
C6	C8	1.533907
C6	C9	1.511239
C7	H21	1.094823
C7	H20	1.094775
C7	C10	1.524524
C8	H22	1.091676
C8	H23	1.089792
C9	C12	1.395469
C9	C11	1.395567
C10	H24	1.093616
C10	C13	1.521095
C10	H25	1.092417
C11	C14	1.386975
C12	H26	1.082981
C12	C15	1.383511
C13	H28	1.088744
C13	H27	1.090648
C13	H29	1.090608
C14	H30	1.081179
C14	C17	1.385814
C15	H31	1.080936
C15	C17	1.388065
C16	H32	1.079437
C18	H33	1.079029

Total SCF energy

	Value	Units
Total Energy	-1589.50375490	Eh
Nuclear Repulsion	1608.11929577	Eh
Electronic Energy	-3197.62305067	Eh
One Electron Energy	-5352.41066857	Eh
Two Electron Energy	2154.78761790	Eh
Potential Energy	-3174.74731731	Eh
Kinetic Energy	1585.24356242	Eh
Virial Ratio	2.00268741

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-14.29646	11.88503	-2.41142
y	27.90631	-28.38318	-0.47687
z	-10.71612	9.05784	-1.65828
μ [Debye]			7.53687

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.5037549	Eh
Dispersion correction	-0.01894097	Eh
Final Single Point Energy	-1589.52269587	Eh
Nuclear Repulsion	1608.11929577	Eh

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