Pyrimidifen_CONF406_water

Title:	Pyrimidifen_CONF406_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345589
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H28ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Pyrimidifen_CONF406_water
Cl	0.146234	-1.584778	1.314294
O	3.211897	2.124338	0.001463
O	-4.441125	0.857418	0.540466
N	2.828073	-0.803512	0.226993
N	2.342840	-1.324625	-1.960581
N	0.212184	-2.117416	-2.615999
C	-0.949966	2.099188	0.130393
C	-0.196459	2.158427	1.309777
C	1.205757	2.119107	1.258857
C	-2.456236	2.107170	0.131868
C	1.845076	2.060692	0.018594
C	-0.278866	2.011748	-1.085308
C	-3.032834	0.751072	0.507840
C	1.102700	2.004793	-1.154660
C	-0.853504	2.234580	2.658241
C	1.998781	2.127396	2.533358
C	3.928247	1.193879	-0.798060
C	4.076939	-0.155872	-0.118238
C	-5.097846	-0.215686	1.185595
C	1.950227	-1.240025	-0.689188
C	0.639202	-1.640073	-0.346217
C	-0.210405	-2.071385	-1.340902
C	-1.606296	-2.544761	-1.090080
C	-5.083677	-1.515562	0.406077
C	-1.688571	-4.068948	-1.095196
C	1.455829	-1.752098	-2.840023
H	-2.812224	2.379051	-0.864450
H	-2.842139	2.866060	0.817095
H	-0.850950	1.968643	-2.004487
H	-2.651037	0.428519	1.486032
H	-2.704519	0.003153	-0.224237
H	1.588468	1.974896	-2.121403
H	-1.915330	2.460765	2.599265
H	-0.753929	1.289943	3.198775
H	-0.394895	3.002003	3.283129
H	3.045353	1.880375	2.374198
H	1.967941	3.104659	3.021996
H	1.598831	1.407329	3.249030
H	3.480502	1.086807	-1.787028
H	4.924018	1.615978	-0.940000
H	4.635886	-0.042422	0.809686
H	4.671294	-0.800873	-0.766346
H	2.472270	-0.609128	1.149885
H	-6.129823	0.109620	1.332261
H	-4.667752	-0.377145	2.183049
H	-2.248832	-2.140070	-1.873980
H	-1.983417	-2.164620	-0.142956
H	-5.705018	-2.251960	0.917618
H	-5.486286	-1.381935	-0.599114
H	-4.083383	-1.940141	0.320584
H	-2.717109	-4.390054	-0.930185
H	-1.359364	-4.483924	-2.047445
H	-1.072391	-4.501221	-0.306363
H	1.798007	-1.805880	-3.867466

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	C21	1.733024
O2	C17	1.420615
O2	C11	1.368409
O3	C13	1.412677
O3	C19	1.413869
N4	C20	1.341844
N4	C18	1.448547
N4	H43	1.008023
N5	C20	1.333320
N5	C26	1.320204
N6	C22	1.344088
N6	C26	1.315407
C7	C12	1.391384
C7	C10	1.506292
C7	C8	1.400796
C8	C9	1.403691
C8	C15	1.501953
C9	C16	1.501102
C9	C11	1.396565
C10	H28	1.092873
C10	H27	1.092381
C10	C13	1.520796
C11	C14	1.389522
C12	C14	1.383323
C12	H29	1.083526
C13	H31	1.096864
C13	H30	1.098485
C14	H32	1.082338
C15	H35	1.090754
C15	H34	1.092900
C15	H33	1.087250
C16	H37	1.093051
C16	H36	1.087044
C16	H38	1.091166
C17	H39	1.090870
C17	H40	1.090814
C17	C18	1.518583
C18	H41	1.089190
C18	H42	1.090563
C19	H45	1.098164
C19	C24	1.515759
C19	H44	1.091930
C20	C21	1.412959
C21	C22	1.377411
C22	C23	1.495162
C23	C25	1.526415
C23	H46	1.091387
C23	H47	1.088013
C24	H48	1.090881
C24	H50	1.090030
C24	H49	1.091036
C25	H53	1.090319
C25	H52	1.089661
C25	H51	1.090059
C26	H54	1.084259

Solvation input


CPCM Dielectric	-0.03194273Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1554.02653076	Eh
Nuclear Repulsion	2732.28649446	Eh
Electronic Energy	-4286.31302523	Eh
One Electron Energy	-7556.36223566	Eh
Two Electron Energy	3270.04921043	Eh
Potential Energy	-3102.43759640	Eh
Kinetic Energy	1548.41106564	Eh
Virial Ratio	2.00362660
Dispersion correction	-0.034651941	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.23138	19.89532	0.66394
y	0.99951	-1.64470	-0.64520
z	6.13050	-4.68772	1.44277
μ [Debye]			4.35730

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.02653076	Eh
Final Single Point Energy	-1554.0611827
CPCM Dielectric	-0.03194273	Eh
Nuclear Repulsion	2732.28649446	Eh
Dispersion correction	-0.034651941	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License