pyrimethanil_CONF2_water

Title:	pyrimethanil_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396023
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_water
N	-0.693960	-0.882841	0.002999
N	1.420694	-1.687344	0.012913
N	1.052757	0.657732	-0.009616
C	0.639605	-0.598688	0.001068
C	-1.819955	-0.068097	-0.000922
C	2.727604	-1.484978	0.015954
C	2.372778	0.860651	-0.005353
C	3.261261	-0.196419	0.008785
C	-3.057938	-0.724270	0.033179
C	-1.807589	1.328692	-0.039200
C	3.627178	-2.676091	0.028868
C	2.837751	2.278070	-0.030368
C	-4.242066	-0.010128	0.028350
C	-3.006142	2.031137	-0.043323
C	-4.228743	1.379253	-0.010511
H	-0.887686	-1.873397	0.019013
H	4.330152	-0.034212	0.014232
H	-3.085842	-1.807588	0.064145
H	-0.874127	1.864916	-0.064892
H	3.061684	-3.604993	0.033825
H	4.280900	-2.672264	-0.844406
H	4.273933	-2.658657	0.907142
H	2.339887	2.864409	0.742032
H	3.913148	2.352348	0.115402
H	2.593463	2.738986	-0.989302
H	-5.181817	-0.546507	0.055244
H	-2.971885	3.112829	-0.073420
H	-5.153756	1.939973	-0.014613

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	1.009449
N1	C4	1.363504
N1	C5	1.389852
N2	C6	1.322488
N2	C4	1.339930
N3	C7	1.335534
N3	C4	1.322649
C5	C9	1.401545
C5	C10	1.397368
C6	C8	1.394713
C6	C11	1.492699
C7	C8	1.380941
C7	C12	1.491946
C8	H17	1.081142
C9	C13	1.382816
C9	H18	1.084120
C10	H19	1.076823
C10	C14	1.389235
C11	H22	1.090853
C11	H20	1.087505
C11	H21	1.090860
C12	H25	1.091638
C12	H24	1.087771
C12	H23	1.090075
C13	C15	1.389988
C13	H26	1.082385
C14	H27	1.082653
C14	C15	1.385923
C15	H28	1.081699

Solvation input


CPCM Dielectric	-0.01919534Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-629.44385837	Eh
Nuclear Repulsion	910.94879303	Eh
Electronic Energy	-1540.39265140	Eh
One Electron Energy	-2658.82344635	Eh
Two Electron Energy	1118.43079495	Eh
Potential Energy	-1256.09120468	Eh
Kinetic Energy	626.64734631	Eh
Virial Ratio	2.00446266
Dispersion correction	-0.009257918	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.28455	-5.14170	1.14285
y	1.53998	-1.79536	-0.25537
z	-0.02665	0.02472	-0.00193
μ [Debye]			2.97654

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-629.44385837	Eh
Final Single Point Energy	-629.45311628
CPCM Dielectric	-0.01919534	Eh
Nuclear Repulsion	910.94879303	Eh
Dispersion correction	-0.009257918	Eh

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