penconazole_CONF13_gas

Title:	penconazole_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465708
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_CONF13_gas
Cl	-0.280444	0.025051	2.583216
Cl	4.397495	0.176143	0.014987
N	-1.864651	-1.581140	-1.020937
N	-1.882533	-2.409283	-2.074794
N	-1.261143	-3.466814	-0.279448
C	-1.603795	0.747212	-0.155381
C	-2.002118	2.194974	-0.481934
C	-2.234101	-0.174020	-1.196538
C	-0.104381	0.574489	-0.082841
C	-1.495467	3.202741	0.542045
C	0.580402	0.274784	1.092441
C	0.670768	0.751777	-1.228422
C	-1.958370	4.616721	0.225490
C	1.960847	0.149535	1.136760
C	2.047219	0.634183	-1.217242
C	-1.488749	-2.202348	0.072490
C	2.690254	0.330130	-0.025532
C	-1.512446	-3.557553	-1.613487
H	-2.044448	0.518131	0.818332
H	-1.631525	2.463990	-1.476567
H	-3.094042	2.253436	-0.536688
H	-1.926309	0.081444	-2.209176
H	-3.322386	-0.111389	-1.158352
H	-1.841644	2.915299	1.538785
H	-0.403838	3.174997	0.577343
H	0.188788	1.009070	-2.164290
H	-1.605298	4.942161	-0.753817
H	-1.580043	5.325494	0.960303
H	-3.046265	4.692922	0.227073
H	2.459855	-0.076091	2.068724
H	2.617836	0.785410	-2.122645
H	-1.380187	-1.784154	1.062803
H	-1.411019	-4.459051	-2.194851
H	-0.945937	-4.204359	0.335326

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	1.739492
Cl2	C17	1.714650
N3	C16	1.312549
N3	N4	1.340431
N3	C8	1.465372
N4	C18	1.291624
N5	C16	1.332118
N5	H34	1.010581
N5	C18	1.360532
C6	C7	1.536656
C6	H19	1.093055
C6	C8	1.526421
C6	C9	1.511072
C7	H20	1.094990
C7	H21	1.094858
C7	C10	1.523425
C8	H23	1.090754
C8	H22	1.088776
C9	C11	1.392853
C9	C12	1.394505
C10	H24	1.093596
C10	C13	1.521126
C10	H25	1.092552
C11	C14	1.386824
C12	C15	1.381510
C12	H26	1.083676
C13	H29	1.090562
C13	H27	1.090694
C13	H28	1.088779
C14	H30	1.080959
C14	C17	1.384042
C15	C17	1.387845
C15	H31	1.080846
C16	H32	1.080459
C18	H33	1.077483

Total SCF energy

	Value	Units
Total Energy	-1589.51825473	Eh
Nuclear Repulsion	1585.80619216	Eh
Electronic Energy	-3175.32444690	Eh
One Electron Energy	-5308.80113306	Eh
Two Electron Energy	2133.47668616	Eh
Potential Energy	-3174.76205837	Eh
Kinetic Energy	1585.24380364	Eh
Virial Ratio	2.00269640

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-23.48779	21.12440	-2.36339
y	15.65907	-19.06970	-3.41063
z	-8.41978	7.67498	-0.74481
μ [Debye]			10.71564

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.51825473	Eh
Dispersion correction	-0.01777477	Eh
Final Single Point Energy	-1589.5360295	Eh
Nuclear Repulsion	1585.80619216	Eh

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