pyraclonil_CONF13_gas

Title:	pyraclonil_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362894
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_CONF13_gas
Cl	1.111843	2.983087	0.068000
N	2.133737	-0.703484	0.215607
N	0.865565	-0.871296	0.549450
N	-1.008152	0.536041	0.804792
N	-1.891965	-0.965518	-0.840252
N	-1.382301	1.444184	1.716811
N	-5.638107	0.025915	0.192325
C	4.840918	-0.120033	-0.109665
C	3.841133	1.005628	-0.365096
C	4.290000	-1.449712	-0.613420
C	3.030181	-1.837721	0.143786
C	2.467077	0.588243	0.022062
C	1.307794	1.301315	0.224349
C	0.346483	0.334201	0.545607
C	-2.058712	-0.044493	0.168079
C	-3.184696	0.550498	0.716994
C	-2.685293	1.471491	1.666168
C	-1.590268	-2.335857	-0.447463
C	-2.781990	-0.859787	-1.980611
C	-4.533112	0.260978	0.422380
C	-0.711442	-2.992994	-1.409256
C	-0.010820	-3.557154	-2.203228
H	5.787313	0.110770	-0.599507
H	5.052434	-0.193466	0.960805
H	3.847500	1.276525	-1.425234
H	4.115464	1.909551	0.181046
H	4.073130	-1.378478	-1.682975
H	5.026548	-2.245141	-0.493527
H	2.496308	-2.651920	-0.345462
H	3.276718	-2.160595	1.158427
H	-3.250480	2.129352	2.306955
H	-1.100556	-2.337338	0.524736
H	-2.512997	-2.924350	-0.346697
H	-2.905718	0.184839	-2.258259
H	-3.772132	-1.292315	-1.803765
H	-2.328783	-1.377339	-2.826244
H	0.604950	-4.057828	-2.910696

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	1.700353
N2	C11	1.447503
N2	N3	1.322071
N2	C12	1.348011
N3	C14	1.312511
N4	C14	1.393898
N4	C15	1.358712
N4	N6	1.340332
N5	C15	1.375799
N5	C18	1.457098
N5	C19	1.450428
N6	C17	1.304262
N7	C20	1.152907
C8	H24	1.093635
C8	H23	1.090357
C8	C9	1.527065
C8	C10	1.524902
C9	C12	1.487324
C9	H25	1.094220
C9	H26	1.091149
C10	H28	1.090681
C10	H27	1.093643
C10	C11	1.520216
C11	H29	1.089635
C11	H30	1.092943
C12	C13	1.375983
C13	C14	1.400941
C15	C16	1.386781
C16	C20	1.410264
C16	C17	1.413705
C17	H31	1.078344
C18	C21	1.459181
C18	H32	1.088573
C18	H33	1.099048
C19	H36	1.090116
C19	H35	1.094868
C19	H34	1.087952
C21	C22	1.199808
C22	H37	1.063183

Total SCF energy

	Value	Units
Total Energy	-1369.28879414	Eh
Nuclear Repulsion	1917.62157468	Eh
Electronic Energy	-3286.91036881	Eh
One Electron Energy	-5678.33870818	Eh
Two Electron Energy	2391.42833937	Eh
Potential Energy	-2734.10156209	Eh
Kinetic Energy	1364.81276796	Eh
Virial Ratio	2.00327959
Dispersion correction	-0.019796344	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.07097	-12.92566	3.14531
y	-17.71536	16.84094	-0.87442
z	-8.68389	7.97728	-0.70661
μ [Debye]			8.49009

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1369.28879414	Eh
Final Single Point Energy	-1369.30859048
Nuclear Repulsion	1917.62157468	Eh
Dispersion correction	-0.019796344	Eh

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