penconazole_CONF15_gas

Title:	penconazole_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435331
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_CONF15_gas
Cl	-0.200831	1.048931	2.810511
Cl	4.094659	1.479427	-0.337689
N	-1.260812	-2.325512	-0.283509
N	0.008976	-2.722355	-0.169005
N	-0.897578	-3.551758	-2.043765
C	-1.733246	0.057219	0.319925
C	-2.616726	0.439660	-0.869410
C	-1.850572	-1.431886	0.682493
C	-0.285998	0.450704	0.158630
C	-2.622270	1.931566	-1.196531
C	0.490332	0.891654	1.226869
C	0.358308	0.332766	-1.070205
C	-3.036858	2.819561	-0.031148
C	1.831873	1.212763	1.090021
C	1.694725	0.641905	-1.241192
C	-1.786611	-2.830075	-1.410402
C	2.425776	1.084417	-0.152005
C	0.183925	-3.453452	-1.242556
H	-2.135055	0.577127	1.192359
H	-2.334411	-0.120834	-1.765255
H	-3.640284	0.126602	-0.634630
H	-2.904247	-1.695421	0.795802
H	-1.359057	-1.624750	1.634780
H	-1.636534	2.238524	-1.554284
H	-3.306920	2.090658	-2.033499
H	-0.197825	-0.020142	-1.928836
H	-4.005424	2.520114	0.374062
H	-3.122280	3.859055	-0.346862
H	-2.313557	2.792965	0.785029
H	2.402442	1.553577	1.941889
H	2.162494	0.534625	-2.209367
H	-2.808417	-2.660431	-1.714535
H	1.124048	-3.938964	-1.452104

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	1.735040
Cl2	C17	1.725016
N3	N4	1.335274
N3	C8	1.442062
N3	C16	1.341990
N4	C18	1.310581
N5	C18	1.349536
N5	C16	1.308570
C6	H19	1.092198
C6	C8	1.537093
C6	C7	1.530136
C6	C9	1.508434
C7	H21	1.095809
C7	H20	1.093798
C7	C10	1.527358
C8	H23	1.088868
C8	H22	1.092026
C9	C12	1.392507
C9	C11	1.392214
C10	H24	1.092651
C10	H25	1.092964
C10	C13	1.522674
C11	C14	1.386207
C12	H26	1.082162
C12	C15	1.382322
C13	H28	1.089734
C13	H29	1.090879
C13	H27	1.091780
C14	H30	1.080455
C14	C17	1.382687
C15	H31	1.080592
C15	C17	1.384406
C16	H32	1.079520
C18	H33	1.078640

Total SCF energy

	Value	Units
Total Energy	-1589.14089508	Eh
Nuclear Repulsion	1580.73912440	Eh
Electronic Energy	-3169.88001948	Eh
One Electron Energy	-5318.33954288	Eh
Two Electron Energy	2148.45952340	Eh
Potential Energy	-3174.02342824	Eh
Kinetic Energy	1584.88253316	Eh
Virial Ratio	2.00268686
Dispersion correction	-0.018541311	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.83397	26.60962	-1.22434
y	2.35625	-1.73811	0.61814
z	-9.85543	9.94712	0.09169
μ [Debye]			3.49395

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.14089508	Eh
Final Single Point Energy	-1589.15943639
Nuclear Repulsion	1580.7391244	Eh
Dispersion correction	-0.018541311	Eh

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