penconazole_CONF2_gas

Title:	penconazole_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465711
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_CONF2_gas
Cl	-0.459362	-0.468769	2.147315
Cl	4.364220	0.072011	-0.073496
N	-1.870503	-1.449263	-0.865062
N	-0.868645	-2.119436	-1.449946
N	-1.688786	-3.260413	0.211712
C	-1.591606	0.965535	-0.378660
C	-1.991703	2.355743	-0.886092
C	-2.214449	-0.093384	-1.294674
C	-0.101363	0.750798	-0.270729
C	-1.438171	3.504761	-0.047920
C	0.498383	0.113380	0.811635
C	0.745907	1.155143	-1.300447
C	-1.849953	3.456369	1.416696
C	1.865579	-0.099445	0.888504
C	2.112071	0.952760	-1.259590
C	-2.368760	-2.119525	0.146902
C	2.669510	0.325730	-0.155452
C	-0.763783	-3.223135	-0.786607
H	-2.037483	0.846875	0.611562
H	-1.686670	2.482676	-1.929064
H	-3.085198	2.411889	-0.889032
H	-1.852646	-0.006783	-2.317751
H	-3.301871	-0.011550	-1.311503
H	-0.348928	3.530928	-0.124413
H	-1.790974	4.437136	-0.492686
H	0.329298	1.654709	-2.166228
H	-2.934854	3.404338	1.526819
H	-1.514940	4.350739	1.939809
H	-1.417339	2.604151	1.943614
H	2.299058	-0.580897	1.753671
H	2.739851	1.284868	-2.074343
H	-3.171127	-1.809916	0.796027
H	-0.054568	-4.007733	-0.991782
H	-1.827288	-3.997045	0.889343

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	1.743621
Cl2	C17	1.715556
N3	C16	1.312091
N3	C8	1.463309
N3	N4	1.339754
N4	C18	1.291962
N5	C16	1.329733
N5	H34	1.010442
N5	C18	1.361492
C6	H19	1.092440
C6	C7	1.533050
C6	C8	1.532424
C6	C9	1.509498
C7	C10	1.526163
C7	H21	1.094939
C7	H20	1.094051
C8	H23	1.090627
C8	H22	1.088617
C9	C12	1.393442
C9	C11	1.391944
C10	H24	1.092239
C10	C13	1.522172
C10	H25	1.091609
C11	C14	1.385795
C12	C15	1.381677
C12	H26	1.082916
C13	H28	1.088935
C13	H27	1.091716
C13	H29	1.091363
C14	C17	1.384530
C14	H30	1.080839
C15	C17	1.386732
C15	H31	1.080845
C16	H32	1.077504
C18	H33	1.077347

Total SCF energy

	Value	Units
Total Energy	-1589.51624704	Eh
Nuclear Repulsion	1625.36886830	Eh
Electronic Energy	-3214.88511534	Eh
One Electron Energy	-5388.26880836	Eh
Two Electron Energy	2173.38369302	Eh
Potential Energy	-3174.77097208	Eh
Kinetic Energy	1585.25472504	Eh
Virial Ratio	2.00268823

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-23.85381	20.52950	-3.32431
y	15.90625	-18.97503	-3.06878
z	-5.61895	5.21968	-0.39927
μ [Debye]			11.54431

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.51624704	Eh
Dispersion correction	-0.01943333	Eh
Final Single Point Energy	-1589.53568037	Eh
Nuclear Repulsion	1625.3688683	Eh

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