Pyrimidifen_CONF393_water

Title:	Pyrimidifen_CONF393_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345594
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_CONF393_water
Cl	3.238696	-2.445789	1.370811
O	2.590237	1.921466	0.485379
O	-5.098662	1.917967	-0.643087
N	3.457465	-0.434301	-0.864468
N	1.389969	-0.927684	-1.772241
N	-0.087187	-2.477964	-0.764622
C	-1.417679	1.362230	-0.463770
C	-0.875319	0.829707	0.714102
C	0.479952	1.023315	1.019846
C	-2.852263	1.150086	-0.871082
C	1.277648	1.773055	0.149376
C	-0.601932	2.131753	-1.285620
C	-3.775338	2.171286	-0.227564
C	0.731241	2.349900	-0.988860
C	-1.706092	0.015634	1.665221
C	1.055824	0.431879	2.273747
C	3.568651	2.015799	-0.536172
C	3.561727	0.850880	-1.520698
C	-6.026923	2.848285	-0.124623
C	2.306275	-1.135934	-0.823411
C	2.048679	-2.109411	0.159783
C	0.822889	-2.747918	0.178288
C	0.475780	-3.734689	1.254351
C	-7.414364	2.481228	-0.594795
C	-0.923031	-4.316350	1.168665
C	0.256368	-1.590007	-1.679463
H	-3.187829	0.141531	-0.620397
H	-2.928154	1.241175	-1.956977
H	-1.015649	2.561526	-2.190320
H	-3.463643	3.183970	-0.520153
H	-3.697481	2.120936	0.867991
H	1.334858	2.949977	-1.657613
H	-2.763949	0.021822	1.417699
H	-1.383975	-1.029423	1.679933
H	-1.613262	0.384361	2.687810
H	0.723544	0.984618	3.156634
H	0.734062	-0.600279	2.414691
H	2.141734	0.438110	2.279171
H	3.489029	2.952743	-1.096934
H	4.518122	2.043577	-0.000484
H	4.492058	0.906673	-2.088875
H	2.751975	0.937193	-2.238290
H	4.101589	-0.580562	-0.101158
H	-5.772883	3.864726	-0.453996
H	-5.990065	2.853450	0.973069
H	0.610426	-3.245178	2.224126
H	1.214095	-4.541728	1.237113
H	-7.486559	2.500070	-1.682703
H	-7.705001	1.489341	-0.247310
H	-8.136996	3.195954	-0.201567
H	-1.689731	-3.546541	1.244119
H	-1.084641	-4.861597	0.240293
H	-1.075101	-5.014662	1.991086
H	-0.475132	-1.391460	-2.455699

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	1.730861
O2	C17	1.417660
O2	C11	1.363016
O3	C13	1.409970
O3	C19	1.412786
N4	C20	1.348782
N4	H43	1.009421
N4	C18	1.446789
N5	C20	1.335389
N5	C26	1.316180
N6	C22	1.337981
N6	C26	1.320391
C7	C12	1.390340
C7	C10	1.506300
C7	C8	1.401827
C8	C15	1.502507
C8	C9	1.402755
C9	C11	1.398623
C9	C16	1.501230
C10	H28	1.092348
C10	H27	1.092076
C10	C13	1.519550
C11	C14	1.388125
C12	H29	1.083674
C12	C14	1.383114
C13	H31	1.099472
C13	H30	1.099223
C14	H32	1.082440
C15	H35	1.090993
C15	H33	1.086447
C15	H34	1.093673
C16	H38	1.085941
C16	H37	1.090296
C16	H36	1.093353
C17	H40	1.090518
C17	H39	1.094832
C17	C18	1.525246
C18	H41	1.091537
C18	H42	1.085397
C19	H44	1.098260
C19	H45	1.098323
C19	C24	1.510227
C20	C21	1.407368
C21	C22	1.382243
C22	C23	1.500704
C23	H46	1.094630
C23	H47	1.093946
C23	C25	1.517348
C24	H48	1.090464
C24	H49	1.090438
C24	H50	1.089797
C25	H53	1.089560
C25	H51	1.089095
C25	H52	1.088709
C26	H54	1.084922

Solvation input


CPCM Dielectric	-0.03362778Eh
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	-1554.02693569	Eh
Nuclear Repulsion	2666.34226270	Eh
Electronic Energy	-4220.36919839	Eh
One Electron Energy	-7425.57899643	Eh
Two Electron Energy	3205.20979804	Eh
Potential Energy	-3102.42429337	Eh
Kinetic Energy	1548.39735768	Eh
Virial Ratio	2.00363575
Dispersion correction	-0.033361201	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.62414	36.88616	1.26202
y	12.62045	-11.67548	0.94497
z	2.93708	-2.30201	0.63508
μ [Debye]			4.32029

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.02693569	Eh
Final Single Point Energy	-1554.06029689
CPCM Dielectric	-0.03362778	Eh
Nuclear Repulsion	2666.3422627	Eh
Dispersion correction	-0.033361201	Eh

Report data

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