pyraclonil_CONF11_gas

Title:	pyraclonil_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362895
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_CONF11_gas
Cl	1.057143	1.617482	2.495227
N	2.240966	-0.242723	-0.635672
N	0.977734	-0.091044	-0.998966
N	-0.936882	0.898107	-0.032023
N	-1.977698	-1.286329	0.160073
N	-1.276451	2.198051	-0.160943
N	-5.565751	0.172650	-0.209349
C	4.739681	-0.818121	0.475629
C	3.887216	0.244959	1.164827
C	4.589376	-0.721525	-1.038936
C	3.156649	-0.999910	-1.463670
C	2.524037	0.292405	0.571250
C	1.339251	0.832068	1.012894
C	0.416670	0.559704	-0.004967
C	-2.009430	0.067165	-0.029702
C	-3.110058	0.898835	-0.198736
C	-2.572798	2.203321	-0.277825
C	-2.626419	-2.139093	-0.817361
C	-0.942881	-1.914587	0.949248
C	-4.461750	0.507341	-0.202385
C	-1.754445	-2.495134	-1.936951
C	-1.019339	-2.773490	-2.843203
H	5.784174	-0.695436	0.763149
H	4.437562	-1.814125	0.812147
H	4.358793	1.226677	1.057578
H	3.812622	0.059732	2.237672
H	4.889882	0.274209	-1.377070
H	5.244735	-1.434597	-1.540594
H	2.981652	-0.721077	-2.501989
H	2.925458	-2.063643	-1.362457
H	-3.113226	3.128835	-0.398706
H	-2.962728	-3.047678	-0.310761
H	-3.529267	-1.658108	-1.195113
H	-0.640115	-1.261228	1.765447
H	-0.058674	-2.193413	0.370340
H	-1.355723	-2.820719	1.396269
H	-0.376054	-3.006234	-3.656756

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	1.701109
N2	N3	1.323157
N2	C11	1.448236
N2	C12	1.350241
N3	C14	1.313887
N4	N6	1.349734
N4	C15	1.356772
N4	C14	1.395475
N5	C18	1.450318
N5	C19	1.445113
N5	C15	1.367102
N6	C17	1.301616
N7	C20	1.153640
C8	C10	1.525067
C8	H23	1.090268
C8	H24	1.093867
C8	C9	1.527033
C9	H25	1.094375
C9	H26	1.091270
C9	C12	1.487562
C10	C11	1.520067
C10	H28	1.090701
C10	H27	1.093675
C11	H29	1.089256
C11	H30	1.093262
C12	C13	1.374774
C13	C14	1.400492
C15	C16	1.389831
C16	C17	1.413006
C16	C20	1.407250
C17	H31	1.078541
C18	H32	1.093286
C18	H33	1.090494
C18	C21	1.463074
C19	H35	1.093024
C19	H34	1.088451
C19	H36	1.091486
C21	C22	1.199648
C22	H37	1.062946

Total SCF energy

	Value	Units
Total Energy	-1369.28696091	Eh
Nuclear Repulsion	1924.05749568	Eh
Electronic Energy	-3293.34445659	Eh
One Electron Energy	-5691.01852584	Eh
Two Electron Energy	2397.67406924	Eh
Potential Energy	-2734.08581594	Eh
Kinetic Energy	1364.79885503	Eh
Virial Ratio	2.00328847
Dispersion correction	-0.020293848	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.78763	-16.18231	3.60532
y	-16.75760	15.47131	-1.28630
z	-7.15687	7.18198	0.02511
μ [Debye]			9.72997

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1369.28696091	Eh
Final Single Point Energy	-1369.30725476
Nuclear Repulsion	1924.05749568	Eh
Dispersion correction	-0.020293848	Eh

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