Pyrimidifen_CONF72_water

Title:	Pyrimidifen_CONF72_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345554
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_CONF72_water
Cl	0.594326	-2.232057	-2.200982
O	2.228310	2.106859	-0.119840
O	-4.110124	1.774774	-0.576351
N	2.950314	-0.523323	-1.464780
N	2.879994	-1.039194	0.789500
N	1.138329	-2.351130	1.710546
C	-1.558679	0.388335	0.146690
C	-0.819313	0.703741	1.295230
C	0.455014	1.281018	1.186435
C	-2.937905	-0.212325	0.200934
C	0.984676	1.545700	-0.082846
C	-1.008058	0.683658	-1.094284
C	-4.041255	0.810298	0.454645
C	0.243210	1.260427	-1.221900
C	-1.354887	0.428162	2.672368
C	1.225740	1.614636	2.432771
C	3.065968	1.960143	-1.254795
C	3.805863	0.631602	-1.292987
C	-3.546388	3.033041	-0.256763
C	2.359955	-1.159688	-0.433124
C	1.223272	-1.971171	-0.611303
C	0.601758	-2.515636	0.494674
C	-0.678699	-3.287475	0.372235
C	-3.567338	3.902354	-1.491610
C	-1.397438	-3.548087	1.683428
C	2.247718	-1.641101	1.776844
H	-3.010866	-0.986794	0.968149
H	-3.144527	-0.714786	-0.747436
H	-1.563913	0.443964	-1.992479
H	-3.903924	1.289089	1.431142
H	-5.003258	0.290459	0.491299
H	0.625830	1.457252	-2.213849
H	-1.434852	1.346061	3.258950
H	-2.339042	-0.031723	2.661642
H	-0.693930	-0.238862	3.229425
H	0.743258	2.422761	2.988382
H	1.277975	0.761845	3.111208
H	2.245305	1.928345	2.229714
H	2.527143	2.128254	-2.190166
H	3.808753	2.755232	-1.175696
H	4.404719	0.504495	-0.394844
H	4.499894	0.672253	-2.133555
H	2.442614	-0.541219	-2.337148
H	-2.516545	2.926276	0.101828
H	-4.116575	3.510535	0.550938
H	-0.463661	-4.235156	-0.131834
H	-1.345056	-2.749275	-0.306282
H	-2.964819	3.470489	-2.292097
H	-4.582662	4.045890	-1.864178
H	-3.157357	4.884847	-1.258475
H	-0.816394	-4.175156	2.357264
H	-1.630978	-2.620730	2.207041
H	-2.338748	-4.060006	1.484961
H	2.694745	-1.537372	2.759470

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	1.729368
O2	C11	1.364879
O2	C17	1.418210
O3	C19	1.415334
O3	C13	1.413474
N4	H43	1.009508
N4	C18	1.447525
N4	C20	1.348257
N5	C26	1.317920
N5	C20	1.334080
N6	C26	1.318818
N6	C22	1.339147
C7	C10	1.505324
C7	C8	1.401887
C7	C12	1.389394
C8	C15	1.503094
C8	C9	1.403209
C9	C11	1.400597
C9	C16	1.502888
C10	H28	1.092962
C10	H27	1.092586
C10	C13	1.525617
C11	C14	1.388739
C12	H29	1.083135
C12	C14	1.383698
C13	H30	1.096197
C13	H31	1.094087
C14	H32	1.081250
C15	H35	1.091832
C15	H34	1.086356
C15	H33	1.092251
C16	H38	1.085891
C16	H37	1.090989
C16	H36	1.092959
C17	H39	1.092480
C17	H40	1.090941
C17	C18	1.521159
C18	H42	1.090819
C18	H41	1.086943
C19	H44	1.095702
C19	H45	1.097950
C19	C24	1.510295
C20	C21	1.407942
C21	C22	1.380546
C22	C23	1.500099
C23	H46	1.094727
C23	H47	1.092738
C23	C25	1.517805
C24	H50	1.089830
C24	H49	1.091005
C24	H48	1.091016
C25	H53	1.089731
C25	H52	1.090276
C25	H51	1.088523
C26	H54	1.084503

Solvation input


CPCM Dielectric	-0.03396919Eh
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	-1554.02352542	Eh
Nuclear Repulsion	2790.73159738	Eh
Electronic Energy	-4344.75512279	Eh
One Electron Energy	-7674.39492654	Eh
Two Electron Energy	3329.63980375	Eh
Potential Energy	-3102.43197574	Eh
Kinetic Energy	1548.40845032	Eh
Virial Ratio	2.00362635
Dispersion correction	-0.037750754	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.13176	20.47879	0.34703
y	15.96227	-15.42018	0.54209
z	13.34096	-14.17598	-0.83502
μ [Debye]			2.67982

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.02352542	Eh
Final Single Point Energy	-1554.06127617
CPCM Dielectric	-0.03396919	Eh
Nuclear Repulsion	2790.73159738	Eh
Dispersion correction	-0.037750754	Eh

Report data

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