pyraclonil_CONF34_gas

Title:	pyraclonil_CONF34_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362889
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_CONF34_gas
Cl	0.700781	1.085311	2.588080
N	2.516674	0.020265	-0.609811
N	1.340589	0.269097	-1.163436
N	-0.760197	0.999835	-0.377314
N	-1.465577	-1.153960	-1.133339
N	-1.206684	2.226860	-0.094394
N	-5.194516	0.139363	-1.616489
C	4.780798	-0.825333	0.795690
C	3.765602	0.037330	1.541589
C	4.914993	-0.361040	-0.650666
C	3.601400	-0.526308	-1.397252
C	2.541460	0.240624	0.721530
C	1.275214	0.668533	1.042825
C	0.577723	0.663361	-0.170229
C	-1.726913	0.173095	-0.831097
C	-2.881732	0.935486	-0.849141
C	-2.484784	2.202956	-0.370278
C	-2.230794	-2.111254	-0.345468
C	-1.392915	-1.458510	-2.550655
C	-4.158247	0.505576	-1.268251
C	-2.049601	-1.868245	1.079013
C	-1.888415	-1.627723	2.242306
H	5.745397	-0.778871	1.301863
H	4.466457	-1.872644	0.816878
H	4.205730	1.011792	1.774803
H	3.493297	-0.410046	2.498918
H	5.227542	0.686714	-0.675776
H	5.684831	-0.931638	-1.171671
H	3.615222	-0.012032	-2.357357
H	3.400974	-1.583663	-1.589431
H	-3.096762	3.079686	-0.230417
H	-3.303149	-2.109113	-0.586375
H	-1.859021	-3.109776	-0.590976
H	-2.361141	-1.400977	-3.061698
H	-0.996431	-2.466372	-2.678046
H	-0.699672	-0.770583	-3.030158
H	-1.750367	-1.416418	3.274906

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	1.700438
N2	C12	1.349682
N2	N3	1.323478
N2	C11	1.447562
N3	C14	1.312962
N4	N6	1.336033
N4	C15	1.350540
N4	C14	1.395037
N5	C15	1.385901
N5	C19	1.451487
N5	C18	1.456952
N6	C17	1.307755
N7	C20	1.152925
C8	C10	1.524966
C8	H23	1.090331
C8	H24	1.093672
C8	C9	1.526819
C9	H25	1.094385
C9	C12	1.487397
C9	H26	1.091226
C10	H28	1.090724
C10	C11	1.519944
C10	H27	1.093666
C11	H29	1.089253
C11	H30	1.093208
C12	C13	1.374669
C13	C14	1.399293
C15	C16	1.383898
C16	C20	1.410662
C16	C17	1.411863
C17	H31	1.078301
C18	H32	1.099084
C18	C21	1.456376
C18	H33	1.093405
C19	H36	1.088004
C19	H35	1.090511
C19	H34	1.096329
C21	C22	1.198784
C22	H37	1.063000

Total SCF energy

	Value	Units
Total Energy	-1369.28641405	Eh
Nuclear Repulsion	1933.50467206	Eh
Electronic Energy	-3302.79108610	Eh
One Electron Energy	-5710.34017131	Eh
Two Electron Energy	2407.54908521	Eh
Potential Energy	-2734.10519719	Eh
Kinetic Energy	1364.81878315	Eh
Virial Ratio	2.00327342
Dispersion correction	-0.020297359	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.98406	-15.78585	3.19821
y	-13.63457	12.63366	-1.00090
z	-9.55007	9.67182	0.12175
μ [Debye]			8.52361

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1369.28641405	Eh
Final Single Point Energy	-1369.3067114
Nuclear Repulsion	1933.50467206	Eh
Dispersion correction	-0.020297359	Eh

Report data

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