pyraclonil_CONF10_gas

Title:	pyraclonil_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362896
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H15ClN6
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
pyraclonil_CONF10_gas
Cl	0.202297	-1.623186	1.693102
N	2.406282	0.884809	-0.176198
N	1.275229	1.566447	-0.259641
N	-0.945396	1.212022	0.487022
N	-1.850124	-0.558734	-0.822783
N	-1.306404	2.256747	1.256578
N	-5.587119	0.698951	-0.057508
C	4.570451	-0.879317	-0.285244
C	3.421465	-1.228370	0.657234
C	4.818905	0.625400	-0.288166
C	3.607386	1.372477	-0.821729
C	2.280213	-0.295133	0.465407
C	0.962033	-0.359199	0.847714
C	0.390621	0.826282	0.371024
C	-2.004319	0.540353	-0.028653
C	-3.126838	1.192326	0.461761
C	-2.608103	2.245422	1.255711
C	-1.070785	-0.458890	-2.042913
C	-2.864865	-1.587138	-0.812698
C	-4.477910	0.914513	0.174633
C	-0.097153	-1.540912	-2.173888
C	0.681126	-2.444834	-2.301278
H	5.471036	-1.414382	0.017545
H	4.332223	-1.212444	-1.299597
H	3.761223	-1.173623	1.695989
H	3.079062	-2.253172	0.502337
H	5.048232	0.964767	0.725858
H	5.681553	0.876069	-0.906742
H	3.678668	2.443498	-0.637281
H	3.512037	1.226139	-1.900696
H	-3.167295	2.985965	1.805387
H	-1.736819	-0.475837	-2.916029
H	-0.552553	0.500014	-2.080419
H	-2.407757	-2.533422	-1.103607
H	-3.696786	-1.378636	-1.492522
H	-3.262470	-1.709818	0.192151
H	1.368876	-3.248364	-2.409791

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	C13	1.699866
N2	C12	1.349005
N2	N3	1.323206
N2	C11	1.448165
N3	C14	1.314577
N4	C14	1.395418
N4	N6	1.346846
N4	C15	1.355868
N5	C19	1.444789
N5	C18	1.451225
N5	C15	1.364702
N6	C17	1.301749
N7	C20	1.153560
C8	H23	1.090426
C8	H24	1.093910
C8	C9	1.526523
C8	C10	1.525094
C9	C12	1.486669
C9	H25	1.094278
C9	H26	1.091537
C10	H27	1.093620
C10	H28	1.090703
C10	C11	1.520063
C11	H29	1.089123
C11	H30	1.093012
C12	C13	1.373995
C13	C14	1.399682
C15	C16	1.387668
C16	C20	1.408907
C16	C17	1.417199
C17	H31	1.078538
C18	H33	1.090627
C18	C21	1.461467
C18	H32	1.098280
C19	H34	1.090426
C19	H36	1.087594
C19	H35	1.094407
C21	C22	1.199592
C22	H37	1.063219

Total SCF energy

	Value	Units
Total Energy	-1369.28807301	Eh
Nuclear Repulsion	1958.13499322	Eh
Electronic Energy	-3327.42306624	Eh
One Electron Energy	-5759.17529470	Eh
Two Electron Energy	2431.75222847	Eh
Potential Energy	-2734.09707542	Eh
Kinetic Energy	1364.80900241	Eh
Virial Ratio	2.00328183
Dispersion correction	-0.021646123	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.57505	-16.24471	3.33034
y	-4.11764	3.07912	-1.03851
z	-11.54520	10.77318	-0.77202
μ [Debye]			9.08161

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1369.28807301	Eh
Final Single Point Energy	-1369.30971914
Nuclear Repulsion	1958.13499322	Eh
Dispersion correction	-0.021646123	Eh

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