pyrimethanil_CONF2_octanol

Title:	pyrimethanil_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396027
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H13N3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

28
pyrimethanil_CONF2_octanol
N	-0.693352	-0.893554	0.005836
N	1.426494	-1.691825	0.014496
N	1.049506	0.648577	-0.007649
C	0.639816	-0.608245	0.003271
C	-1.816389	-0.075194	0.000045
C	2.732154	-1.485295	0.015251
C	2.366864	0.859158	-0.005846
C	3.261632	-0.193967	0.006410
C	-3.058629	-0.722865	0.033060
C	-1.795453	1.322070	-0.038134
C	3.631447	-2.677724	0.027404
C	2.814590	2.282434	-0.030364
C	-4.238122	-0.000850	0.027918
C	-2.989337	2.031518	-0.042844
C	-4.216286	1.387789	-0.010506
H	-0.885084	-1.884772	0.021968
H	4.330061	-0.027356	0.009974
H	-3.096299	-1.806110	0.063779
H	-0.858276	1.852934	-0.063083
H	3.060802	-3.603841	0.032549
H	4.284916	-2.677305	-0.846670
H	4.278989	-2.663956	0.905766
H	2.292633	2.863888	0.730375
H	3.886601	2.375453	0.133293
H	2.578848	2.735028	-0.995856
H	-5.181605	-0.531418	0.054345
H	-2.947296	3.113334	-0.072856
H	-5.137940	1.954619	-0.014708

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	H16	1.009720
N1	C4	1.363358
N1	C5	1.389589
N2	C6	1.321894
N2	C4	1.339079
N3	C7	1.334084
N3	C4	1.321956
C5	C9	1.401331
C5	C10	1.397942
C6	C8	1.395691
C6	C11	1.493574
C7	C8	1.381967
C7	C12	1.492238
C8	H17	1.081348
C9	C13	1.382945
C9	H18	1.084335
C10	H19	1.077376
C10	C14	1.388776
C11	H22	1.091339
C11	H20	1.087821
C11	H21	1.091342
C12	H25	1.092058
C12	H24	1.088413
C12	H23	1.090528
C13	C15	1.389342
C13	H26	1.082756
C14	H27	1.083048
C14	C15	1.385943
C15	H28	1.082017

Solvation input


CPCM Dielectric	-0.01671472Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-629.45214206	Eh
Nuclear Repulsion	911.36776296	Eh
Electronic Energy	-1540.81990502	Eh
One Electron Energy	-2659.58678867	Eh
Two Electron Energy	1118.76688365	Eh
Potential Energy	-1256.09531428	Eh
Kinetic Energy	626.64317222	Eh
Virial Ratio	2.00448257
Dispersion correction	-0.009278582	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.23306	-5.13631	1.09675
y	1.58258	-1.81353	-0.23095
z	-0.03631	0.03103	-0.00527
μ [Debye]			2.84889

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.45214206	Eh
Final Single Point Energy	-629.46142064
CPCM Dielectric	-0.01671472	Eh
Nuclear Repulsion	911.36776296	Eh
Dispersion correction	-0.009278582	Eh

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