Pyrimidifen_CONF28_water

Title:	Pyrimidifen_CONF28_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345621
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_CONF28_water
Cl	-0.247314	-1.449883	-2.192496
O	2.961507	1.735439	0.050028
O	-3.368763	0.101719	-0.382907
N	2.594288	-0.660319	-1.671045
N	2.658335	-1.500273	0.480720
N	0.750466	-2.461909	1.499132
C	-1.158837	1.949887	0.628035
C	-0.288800	1.614409	1.675802
C	1.093288	1.518260	1.453522
C	-2.642258	2.120437	0.823078
C	1.604788	1.757123	0.170836
C	-0.618488	2.138637	-0.638376
C	-3.424173	0.810554	0.834333
C	0.742090	2.045251	-0.879500
C	-0.798414	1.344521	3.064121
C	2.005757	1.191958	2.602974
C	3.600782	1.556347	-1.201788
C	3.821310	0.090226	-1.532352
C	-4.146285	0.656339	-1.425681
C	1.974320	-1.261428	-0.639715
C	0.632191	-1.682690	-0.719963
C	0.041672	-2.277068	0.377557
C	-1.382962	-2.741181	0.347510
C	-4.248240	-0.348808	-2.548667
C	-1.974689	-3.090107	1.700960
C	2.010234	-2.072796	1.474535
H	-3.034042	2.771876	0.037821
H	-2.858330	2.638471	1.760084
H	-1.275450	2.391047	-1.462842
H	-4.468081	1.015456	1.106167
H	-3.018723	0.139454	1.596241
H	1.104289	2.216988	-1.883609
H	-0.259265	1.929924	3.810811
H	-1.854966	1.569430	3.181324
H	-0.662217	0.293739	3.333101
H	2.057086	2.021249	3.313298
H	1.646037	0.326475	3.160842
H	3.021742	0.974271	2.288001
H	3.072720	2.060158	-2.013628
H	4.575843	2.038334	-1.114287
H	4.444382	-0.380163	-0.775792
H	4.369709	0.038845	-2.473765
H	2.012225	-0.396591	-2.451661
H	-3.703198	1.587279	-1.799502
H	-5.148446	0.907443	-1.054389
H	-1.441106	-3.608436	-0.318727
H	-1.994715	-1.975574	-0.130075
H	-4.849374	0.063212	-3.359102
H	-3.266573	-0.594545	-2.955976
H	-4.723718	-1.272400	-2.216018
H	-3.024602	-3.355784	1.579804
H	-1.472826	-3.936290	2.167474
H	-1.926712	-2.249333	2.393516
H	2.584375	-2.244563	2.378319

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	1.730919
O2	C11	1.362260
O2	C17	1.416965
O3	C19	1.414044
O3	C13	1.409677
N4	C18	1.445039
N4	H43	1.008817
N4	C20	1.345115
N5	C26	1.317378
N5	C20	1.334278
N6	C26	1.318723
N6	C22	1.339584
C7	C8	1.402614
C7	C10	1.505877
C7	C12	1.389748
C8	C9	1.403147
C8	C15	1.503322
C9	C11	1.401418
C9	C16	1.503434
C10	H28	1.092258
C10	C13	1.525553
C10	H27	1.092930
C11	C14	1.389414
C12	H29	1.083999
C12	C14	1.384931
C13	H30	1.098008
C13	H31	1.093283
C14	H32	1.081164
C15	H35	1.093180
C15	H34	1.086565
C15	H33	1.091295
C16	H37	1.090723
C16	H36	1.093123
C16	H38	1.085735
C17	H39	1.091677
C17	H40	1.091197
C17	C18	1.519018
C18	H42	1.090706
C18	H41	1.087137
C19	H45	1.097833
C19	H44	1.096685
C19	C24	1.510567
C20	C21	1.408975
C21	C22	1.380778
C22	C23	1.498628
C23	H47	1.090176
C23	C25	1.517800
C23	H46	1.095164
C24	H48	1.089921
C24	H50	1.090760
C24	H49	1.090852
C25	H53	1.090338
C25	H51	1.089762
C25	H52	1.088819
C26	H54	1.084420

Solvation input


CPCM Dielectric	-0.03597128Eh
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	-1554.02635720	Eh
Nuclear Repulsion	2788.66285593	Eh
Electronic Energy	-4342.68921313	Eh
One Electron Energy	-7671.38917387	Eh
Two Electron Energy	3328.69996073	Eh
Potential Energy	-3102.42888112	Eh
Kinetic Energy	1548.40252392	Eh
Virial Ratio	2.00363202
Dispersion correction	-0.035956136	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.19521	18.74669	-0.44852
y	7.79005	-6.49457	1.29548
z	10.78092	-12.21400	-1.43308
μ [Debye]			5.04093

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.0263572	Eh
Final Single Point Energy	-1554.06231334
CPCM Dielectric	-0.03597128	Eh
Nuclear Repulsion	2788.66285593	Eh
Dispersion correction	-0.035956136	Eh

Report data

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