pyraclonil_CONF9_octanol

Title:	pyraclonil_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362874
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_CONF9_octanol
Cl	0.492826	1.815700	-1.453247
N	2.329079	-0.484596	0.997042
N	1.140259	-0.538252	1.577101
N	-0.983827	0.405022	1.137723
N	-1.936027	-0.667036	-0.772432
N	-1.337238	1.122051	2.232123
N	-5.642707	0.371267	0.460981
C	4.824237	0.022985	-0.163793
C	3.579430	0.454466	-0.934669
C	4.576226	-1.297556	0.554421
C	3.474717	-1.154143	1.589260
C	2.357878	0.289626	-0.104139
C	1.075891	0.777118	-0.236194
C	0.367487	0.226564	0.835044
C	-2.045869	0.042551	0.375712
C	-3.155977	0.590000	1.021704
C	-2.629440	1.243294	2.162276
C	-1.117125	-1.868537	-0.842058
C	-2.988194	-0.580845	-1.763156
C	-4.515568	0.460889	0.694393
C	-0.118102	-1.803346	-1.906315
C	0.687286	-1.756399	-2.796242
H	5.664227	-0.069560	-0.852395
H	5.094738	0.791678	0.565202
H	3.468688	-0.154906	-1.837706
H	3.660342	1.489717	-1.270084
H	4.304918	-2.070351	-0.170284
H	5.478874	-1.639020	1.062008
H	3.143559	-2.122842	1.960703
H	3.819508	-0.565326	2.441997
H	-3.182517	1.777970	2.919430
H	-0.628668	-2.062170	0.112776
H	-1.767689	-2.732302	-1.019066
H	-2.575047	-0.845890	-2.736492
H	-3.359259	0.439270	-1.840080
H	-3.824444	-1.254074	-1.555215
H	1.402685	-1.708376	-3.586590

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	1.702890
N2	C12	1.346421
N2	C11	1.453101
N2	N3	1.323873
N3	C14	1.316347
N4	C14	1.396249
N4	N6	1.355264
N4	C15	1.356458
N5	C18	1.455697
N5	C15	1.354184
N5	C19	1.447763
N6	C17	1.299756
N7	C20	1.154537
C8	H24	1.093386
C8	H23	1.090101
C8	C9	1.526424
C8	C10	1.523538
C9	H26	1.091235
C9	H25	1.095022
C9	C12	1.486318
C10	H28	1.090420
C10	H27	1.093626
C10	C11	1.518151
C11	H30	1.092129
C11	H29	1.089042
C12	C13	1.377889
C13	C14	1.397318
C15	C16	1.396190
C16	C20	1.404382
C16	C17	1.415959
C17	H31	1.079377
C18	H33	1.095744
C18	H32	1.089859
C18	C21	1.461143
C19	H34	1.090102
C19	H36	1.093522
C19	H35	1.088228
C21	C22	1.201176
C22	H37	1.067123

Solvation input


CPCM Dielectric	-0.03449220Eh
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	-1369.31576574	Eh
Nuclear Repulsion	1954.56205546	Eh
Electronic Energy	-3323.87782120	Eh
One Electron Energy	-5752.21591284	Eh
Two Electron Energy	2428.33809164	Eh
Potential Energy	-2734.06107629	Eh
Kinetic Energy	1364.74531055	Eh
Virial Ratio	2.00334894
Dispersion correction	-0.021459026	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.69130	-14.53063	4.16068
y	-12.66892	11.23244	-1.43649
z	-3.60067	2.24246	-1.35822
μ [Debye]			11.70869

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1369.31576574	Eh
Final Single Point Energy	-1369.33722477
CPCM Dielectric	-0.0344922	Eh
Nuclear Repulsion	1954.56205546	Eh
Dispersion correction	-0.021459026	Eh

Report data

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