Pyrimidifen_CONF188_water

Title:	Pyrimidifen_CONF188_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345652
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_CONF188_water
Cl	3.014457	-2.969442	-0.351975
O	2.789524	1.584831	-0.838773
O	-4.680585	1.633606	1.125617
N	3.122054	-0.411799	1.201809
N	0.867148	-0.375280	1.709199
N	-0.608895	-2.071980	0.968375
C	-1.284195	2.269861	-0.377778
C	-0.813489	1.287916	-1.262588
C	0.563929	1.057258	-1.394644
C	-2.750438	2.503558	-0.128906
C	1.462116	1.837761	-0.659714
C	-0.359694	3.027987	0.331681
C	-3.323804	1.430461	0.796073
C	1.002449	2.832174	0.192312
C	-1.762879	0.451218	-2.074825
C	1.069272	-0.018404	-2.313223
C	3.686210	1.788756	0.241321
C	3.341380	0.987604	1.489333
C	-5.589602	1.311705	0.089528
C	1.901097	-0.968663	1.110476
C	1.684758	-2.188800	0.436766
C	0.413166	-2.717915	0.385345
C	0.094641	-3.988077	-0.340140
C	-6.998201	1.419323	0.625142
C	-0.173923	-3.743792	-1.823965
C	-0.315738	-0.942987	1.584952
H	-3.307354	2.537265	-1.068123
H	-2.882770	3.478967	0.344780
H	-0.711853	3.796860	1.009140
H	-2.772566	1.446663	1.740118
H	-3.178801	0.433013	0.357557
H	1.688882	3.452727	0.753832
H	-1.789690	-0.582567	-1.721250
H	-2.783466	0.825376	-2.043949
H	-1.464936	0.416102	-3.123738
H	0.409738	-0.885096	-2.312778
H	1.130044	0.333014	-3.347501
H	2.061098	-0.368697	-2.036129
H	4.657118	1.474501	-0.143770
H	3.774921	2.846474	0.509308
H	2.464509	1.382003	1.993784
H	4.177759	1.094867	2.182373
H	3.866059	-0.867180	0.694304
H	-5.400036	0.293799	-0.276295
H	-5.468352	1.984447	-0.767829
H	-0.789898	-4.428809	0.120600
H	0.906439	-4.707546	-0.227597
H	-7.710945	1.175600	-0.162652
H	-7.166430	0.729028	1.452498
H	-7.218587	2.430309	0.970097
H	-1.007947	-3.055755	-1.967580
H	0.697876	-3.327901	-2.329894
H	-0.428161	-4.681200	-2.318418
H	-1.139810	-0.430428	2.069317

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	1.731939
O2	C17	1.418532
O2	C11	1.363102
O3	C13	1.410929
O3	C19	1.415420
N4	C20	1.345056
N4	H43	1.009196
N4	C18	1.445373
N5	C26	1.317933
N5	C20	1.334025
N6	C26	1.319369
N6	C22	1.342298
C7	C8	1.403093
C7	C10	1.505463
C7	C12	1.390248
C8	C15	1.503707
C8	C9	1.402827
C9	C16	1.502068
C9	C11	1.398587
C10	H28	1.092389
C10	H27	1.092438
C10	C13	1.528356
C11	C14	1.387840
C12	H29	1.083574
C12	C14	1.383185
C13	H30	1.093319
C13	H31	1.099193
C14	H32	1.082396
C15	H35	1.090973
C15	H34	1.087449
C15	H33	1.092907
C16	H37	1.094038
C16	H38	1.087752
C16	H36	1.089101
C17	C18	1.522592
C17	H40	1.094739
C17	H39	1.090740
C18	H42	1.091485
C18	H41	1.085783
C19	H45	1.096515
C19	C24	1.510833
C19	H44	1.098132
C20	C21	1.410469
C21	C22	1.378243
C22	C23	1.497030
C23	H47	1.090558
C23	C25	1.527592
C23	H46	1.090383
C24	H50	1.090714
C24	H49	1.090562
C24	H48	1.089965
C25	H52	1.090396
C25	H51	1.090695
C25	H53	1.089887
C26	H54	1.084629

Solvation input


CPCM Dielectric	-0.03487184Eh
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	-1554.02783179	Eh
Nuclear Repulsion	2687.88524443	Eh
Electronic Energy	-4241.91307622	Eh
One Electron Energy	-7468.34866591	Eh
Two Electron Energy	3226.43558969	Eh
Potential Energy	-3102.42372656	Eh
Kinetic Energy	1548.39589476	Eh
Virial Ratio	2.00363727
Dispersion correction	-0.034293974	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.38896	32.85086	1.46190
y	10.07948	-10.10538	-0.02590
z	-8.52702	7.81046	-0.71656
μ [Debye]			4.13875

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.02783179	Eh
Final Single Point Energy	-1554.06212577
CPCM Dielectric	-0.03487184	Eh
Nuclear Repulsion	2687.88524443	Eh
Dispersion correction	-0.034293974	Eh

Report data

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