penconazole_CONF10_gas

Title:	penconazole_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207549
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C13H15Cl2N3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
penconazole_CONF10_gas
Cl	-0.312749	0.949047	-2.326810
Cl	4.113096	1.315803	0.612409
N	-1.188830	-2.316327	-0.181322
N	-1.234735	-2.917330	1.008919
N	0.473341	-3.715623	-0.204218
C	-1.780681	0.008180	0.355098
C	-2.726452	1.162415	0.008781
C	-2.080457	-1.231173	-0.495883
C	-0.310536	0.362210	0.348559
C	-2.523322	2.391409	0.885877
C	0.420719	0.782807	-0.760593
C	0.400361	0.240248	1.541189
C	-3.525131	3.494603	0.578586
C	1.773849	1.077714	-0.690303
C	1.749141	0.527002	1.646636
C	-0.156636	-2.794500	-0.888374
C	2.431166	0.949622	0.519707
C	-0.224045	-3.751839	0.948658
H	-2.009160	-0.281803	1.385254
H	-2.631817	1.443332	-1.041914
H	-3.753087	0.800904	0.133146
H	-1.987024	-1.021350	-1.560000
H	-3.105439	-1.557152	-0.314669
H	-2.603266	2.103714	1.939153
H	-1.508115	2.774430	0.755170
H	-0.128632	-0.102157	2.421118
H	-4.551066	3.159266	0.739491
H	-3.445951	3.822195	-0.459519
H	-3.361699	4.366973	1.211011
H	2.306768	1.400531	-1.573271
H	2.262443	0.417229	2.591253
H	0.089807	-2.445689	-1.879816
H	0.016529	-4.414071	1.765721

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	1.737425
Cl2	C17	1.723824
N3	C8	1.439273
N3	C16	1.339402
N3	N4	1.334161
N4	C18	1.312071
N5	C18	1.347881
N5	C16	1.308972
C6	C8	1.532981
C6	C7	1.531887
C6	C9	1.512186
C6	H19	1.094310
C7	C10	1.523478
C7	H21	1.095507
C7	H20	1.091710
C8	H23	1.090729
C8	H22	1.088623
C9	C12	1.393777
C9	C11	1.393504
C10	C13	1.521541
C10	H24	1.094783
C10	H25	1.092902
C11	C14	1.386676
C12	C15	1.382951
C12	H26	1.082289
C13	H28	1.091443
C13	H27	1.091276
C13	H29	1.089817
C14	C17	1.382967
C14	H30	1.080669
C15	C17	1.383378
C15	H31	1.080662
C16	H32	1.079519
C18	H33	1.078897

Total SCF energy

	Value	Units
Total Energy	-1589.14306047	Eh
Nuclear Repulsion	1578.55796614	Eh
Electronic Energy	-3167.70102662	Eh
One Electron Energy	-5313.88980635	Eh
Two Electron Energy	2146.18877974	Eh
Potential Energy	-3174.03757671	Eh
Kinetic Energy	1584.89451623	Eh
Virial Ratio	2.00268065
Dispersion correction	-0.017917141	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.17737	27.24103	-0.93633
y	6.56344	-5.67852	0.88492
z	7.95324	-7.94948	0.00377
μ [Debye]			3.27470

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.14306047	Eh
Final Single Point Energy	-1589.16097762
Nuclear Repulsion	1578.55796614	Eh
Dispersion correction	-0.017917141	Eh

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