pyraclonil_CONF25_octanol

Title:	pyraclonil_CONF25_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362881
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_CONF25_octanol
Cl	0.510079	-0.591627	2.626652
N	2.522425	0.533785	-0.433608
N	1.344419	0.986641	-0.832699
N	-0.837492	1.019792	0.065173
N	-1.821652	-1.161158	-0.085804
N	-1.175933	2.329001	0.142948
N	-5.527106	0.568396	-0.121443
C	4.805949	-0.860403	0.364250
C	3.693160	-0.679798	1.392813
C	4.952416	0.396458	-0.483983
C	3.692131	0.661313	-1.288405
C	2.485118	-0.086941	0.760910
C	1.171655	-0.001206	1.170758
C	0.513538	0.672606	0.137592
C	-1.913729	0.196487	-0.003102
C	-3.019050	1.048012	0.049854
C	-2.474494	2.351191	0.142196
C	-0.897831	-1.745401	-1.055933
C	-3.041928	-1.921555	0.117581
C	-4.390369	0.753075	-0.043494
C	-1.112999	-1.262142	-2.417641
C	-1.284290	-0.826569	-3.523893
H	5.741438	-1.085030	0.876984
H	4.583071	-1.715945	-0.279461
H	4.032295	-0.021821	2.198466
H	3.430400	-1.630061	1.860983
H	5.170562	1.253634	0.159151
H	5.786206	0.301343	-1.180313
H	3.690897	1.664262	-1.712813
H	3.599461	-0.052432	-2.109576
H	-3.019236	3.281244	0.197757
H	0.140887	-1.578736	-0.770502
H	-1.035017	-2.826453	-1.020170
H	-3.718778	-1.896110	-0.740864
H	-3.567732	-1.561953	0.999639
H	-2.773374	-2.959342	0.307291
H	-1.438532	-0.448736	-4.509832

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	1.704672
N2	C11	1.454357
N2	N3	1.323650
N2	C12	1.346687
N3	C14	1.315464
N4	N6	1.354481
N4	C15	1.356753
N4	C14	1.396805
N5	C19	1.452117
N5	C18	1.461484
N5	C15	1.363275
N6	C17	1.298751
N7	C20	1.154276
C8	H23	1.090180
C8	H24	1.093614
C8	C9	1.526060
C8	C10	1.523368
C9	H25	1.094085
C9	H26	1.091433
C9	C12	1.486656
C10	H27	1.093599
C10	C11	1.518407
C10	H28	1.090472
C11	H29	1.089050
C11	H30	1.091944
C12	C13	1.378590
C13	C14	1.398060
C15	C16	1.396293
C16	C20	1.405780
C16	C17	1.415395
C17	H31	1.079273
C18	H32	1.090038
C18	H33	1.090308
C18	C21	1.460851
C19	H34	1.093481
C19	H36	1.088629
C19	H35	1.088030
C21	C22	1.201190
C22	H37	1.067063

Solvation input


CPCM Dielectric	-0.03712252Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1369.31529128	Eh
Nuclear Repulsion	1935.20837879	Eh
Electronic Energy	-3304.52367007	Eh
One Electron Energy	-5713.63020157	Eh
Two Electron Energy	2409.10653150	Eh
Potential Energy	-2734.05728104	Eh
Kinetic Energy	1364.74198975	Eh
Virial Ratio	2.00335104
Dispersion correction	-0.020331918	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.62927	-14.27245	4.35683
y	-8.44872	6.40075	-2.04796
z	-9.44570	9.31020	-0.13550
μ [Debye]			12.24146

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1369.31529128	Eh
Final Single Point Energy	-1369.3356232
CPCM Dielectric	-0.03712252	Eh
Nuclear Repulsion	1935.20837879	Eh
Dispersion correction	-0.020331918	Eh

Report data

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