pyrimethanil_CONF3_octanol

Title:	pyrimethanil_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396026
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_CONF3_octanol
N	-0.479245	1.022263	-0.000070
N	0.881625	-0.867162	0.005597
N	1.763384	1.332771	-0.003177
C	0.760764	0.455212	0.000473
C	-1.755427	0.472476	-0.000585
C	2.113681	-1.362895	0.007268
C	2.995971	0.839841	-0.002283
C	3.224937	-0.530088	0.003319
C	-2.823626	1.379531	0.013307
C	-2.044013	-0.895385	-0.015690
C	2.259062	-2.849208	0.010081
C	4.119012	1.823444	-0.009227
C	-4.133107	0.935119	0.012316
C	-3.364632	-1.324050	-0.016593
C	-4.418906	-0.424410	-0.002575
H	-0.446848	2.031552	0.001128
H	4.228702	-0.932063	0.004706
H	-2.622718	2.445243	0.025269
H	-1.246436	-1.619684	-0.026255
H	1.288511	-3.338469	0.060907
H	2.769849	-3.188865	-0.892670
H	2.860183	-3.180436	0.858138
H	5.089175	1.330356	0.011429
H	4.072439	2.450996	-0.900753
H	4.052576	2.488582	0.853043
H	-4.936430	1.661092	0.023473
H	-3.562365	-2.388786	-0.028669
H	-5.443126	-0.773254	-0.003264

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	C5	1.389571
N1	H16	1.009810
N1	C4	1.363514
N2	C6	1.328050
N2	C4	1.327896
N3	C7	1.327498
N3	C4	1.332430
C5	C9	1.401425
C5	C10	1.398054
C6	C8	1.388695
C6	C11	1.493409
C7	C8	1.388943
C7	C12	1.492898
C8	H17	1.081263
C9	H18	1.084550
C9	C13	1.382839
C10	C14	1.388448
C10	H19	1.077427
C11	H22	1.090990
C11	H20	1.088085
C11	H21	1.091435
C12	H24	1.091242
C12	H23	1.088475
C12	H25	1.091023
C13	H26	1.082815
C13	C15	1.389324
C14	H27	1.083008
C14	C15	1.386017
C15	H28	1.081998

Solvation input


CPCM Dielectric	-0.01676125Eh
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	-629.45174941	Eh
Nuclear Repulsion	911.29120870	Eh
Electronic Energy	-1540.74295811	Eh
One Electron Energy	-2659.42654371	Eh
Two Electron Energy	1118.68358560	Eh
Potential Energy	-1256.09672523	Eh
Kinetic Energy	626.64497583	Eh
Virial Ratio	2.00447905
Dispersion correction	-0.009278352	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.75899	-4.64456	1.11444
y	-2.82054	2.77481	-0.04573
z	-0.01371	0.00864	-0.00507
μ [Debye]			2.83509

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.45174941	Eh
Final Single Point Energy	-629.46102776
CPCM Dielectric	-0.01676125	Eh
Nuclear Repulsion	911.2912087	Eh
Dispersion correction	-0.009278352	Eh

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