penconazole_CONF18_gas

Title:	penconazole_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435328
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_CONF18_gas
Cl	0.023970	-0.369536	2.125792
Cl	4.499990	1.324014	-0.237246
N	-1.326686	-1.837957	-0.650165
N	-2.035458	-2.471401	0.287127
N	-0.063515	-3.491543	-0.024138
C	-1.494868	0.623113	-0.405296
C	-2.214567	1.853343	-0.973474
C	-1.815033	-0.621555	-1.244720
C	0.000944	0.811887	-0.324942
C	-3.725390	1.875264	-0.742272
C	0.765349	0.387684	0.761259
C	0.695208	1.388666	-1.387329
C	-4.130051	1.945931	0.723863
C	2.144392	0.541956	0.798032
C	2.068360	1.553005	-1.381111
C	-0.147592	-2.454536	-0.816868
C	2.787389	1.127055	-0.276617
C	-1.241989	-3.456206	0.631226
H	-1.875083	0.439691	0.600755
H	-1.779098	2.749092	-0.522353
H	-2.024131	1.934938	-2.048643
H	-1.375528	-0.525850	-2.239995
H	-2.891036	-0.734971	-1.370242
H	-4.127637	2.746629	-1.264628
H	-4.201313	1.010587	-1.212763
H	0.144949	1.728557	-2.255528
H	-3.856829	1.046325	1.275636
H	-5.208651	2.065007	0.824071
H	-3.658027	2.794392	1.221941
H	2.705717	0.203040	1.656862
H	2.571987	2.008636	-2.221838
H	0.599642	-2.119713	-1.520496
H	-1.524657	-4.180069	1.379276

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	1.727708
Cl2	C17	1.724339
N3	C16	1.340978
N3	N4	1.334963
N3	C8	1.439310
N4	C18	1.310663
N5	C18	1.348908
N5	C16	1.308004
C6	C7	1.534359
C6	C8	1.535036
C6	H19	1.091030
C6	C9	1.509817
C7	H20	1.093394
C7	C10	1.528568
C7	H21	1.094948
C8	H22	1.092198
C8	H23	1.089221
C9	C12	1.394038
C9	C11	1.394308
C10	H24	1.092674
C10	C13	1.522595
C10	H25	1.093403
C11	C14	1.388132
C12	C15	1.382965
C12	H26	1.082627
C13	H29	1.091226
C13	H28	1.089770
C13	H27	1.090135
C14	C17	1.382265
C14	H30	1.080527
C15	C17	1.385043
C15	H31	1.080769
C16	H32	1.079610
C18	H33	1.078637

Total SCF energy

	Value	Units
Total Energy	-1589.14066991	Eh
Nuclear Repulsion	1581.49239318	Eh
Electronic Energy	-3170.63306309	Eh
One Electron Energy	-5319.84492642	Eh
Two Electron Energy	2149.21186332	Eh
Potential Energy	-3174.02859783	Eh
Kinetic Energy	1584.88792792	Eh
Virial Ratio	2.00268331
Dispersion correction	-0.018008223	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.35083	30.71080	-0.64003
y	9.03968	-7.73058	1.30910
z	-9.68121	8.66020	-1.02101
μ [Debye]			4.52256

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.14066991	Eh
Final Single Point Energy	-1589.15867814
Nuclear Repulsion	1581.49239318	Eh
Dispersion correction	-0.018008223	Eh

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