Pyrimidifen_CONF171_water

Title:	Pyrimidifen_CONF171_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345660
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_CONF171_water
Cl	0.830660	-2.113002	-2.455156
O	2.211975	1.906960	0.309732
O	-4.072022	2.038636	0.836454
N	3.055692	-0.445826	-1.319650
N	2.851819	-1.260201	0.830948
N	1.185551	-2.834239	1.421204
C	-1.702060	0.572787	-0.202139
C	-1.102055	0.597546	1.063872
C	0.227129	1.030582	1.211450
C	-3.144557	0.216944	-0.450189
C	0.950067	1.443804	0.086086
C	-0.941641	0.963337	-1.298818
C	-4.043923	1.444856	-0.446004
C	0.364551	1.397104	-1.173493
C	-1.834491	0.160308	2.302037
C	0.843077	1.067902	2.581739
C	3.172313	1.968335	-0.730794
C	3.909632	0.655006	-0.930530
C	-4.049254	3.453657	0.839102
C	2.428727	-1.240131	-0.433504
C	1.362909	-2.086460	-0.808302
C	0.762265	-2.877425	0.148067
C	-0.382479	-3.792195	-0.157816
C	-2.653605	4.019152	0.661691
C	-1.721403	-3.057823	-0.161336
C	2.202494	-2.035562	1.676534
H	-3.521636	-0.523392	0.256925
H	-3.236535	-0.241107	-1.438154
H	-1.385279	0.932830	-2.287265
H	-5.060414	1.157473	-0.743110
H	-3.681594	2.150251	-1.202417
H	0.902474	1.688874	-2.064376
H	-2.851297	-0.164226	2.105956
H	-1.320016	-0.672339	2.786684
H	-1.886509	0.963794	3.039692
H	0.371444	1.831590	3.205577
H	0.711685	0.118394	3.102922
H	1.907701	1.280062	2.561642
H	2.740104	2.316992	-1.670857
H	3.898734	2.721510	-0.422183
H	4.451577	0.383927	-0.028201
H	4.652849	0.809804	-1.713601
H	2.625593	-0.355818	-2.227718
H	-4.453159	3.767023	1.804244
H	-4.721799	3.854382	0.071225
H	-0.398507	-4.574299	0.601104
H	-0.230993	-4.283157	-1.120093
H	-1.988176	3.687386	1.460332
H	-2.210785	3.729061	-0.292884
H	-2.690118	5.109075	0.688787
H	-1.902886	-2.561058	0.792361
H	-1.763836	-2.304624	-0.947180
H	-2.535871	-3.761810	-0.330636
H	2.557735	-2.020518	2.700868

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	1.730931
O2	C11	1.362697
O2	C17	1.417290
O3	C19	1.415207
O3	C13	1.413528
N4	C18	1.446533
N4	C20	1.345087
N4	H43	1.008798
N5	C26	1.318265
N5	C20	1.333510
N6	C26	1.318048
N6	C22	1.342354
C7	C10	1.506304
C7	C8	1.401215
C7	C12	1.390493
C8	C15	1.503560
C8	C9	1.405713
C9	C11	1.399941
C9	C16	1.502823
C10	H27	1.091007
C10	H28	1.092861
C10	C13	1.522053
C11	C14	1.389802
C12	H29	1.083869
C12	C14	1.382027
C13	H31	1.095913
C13	H30	1.097322
C14	H32	1.080816
C15	H34	1.092185
C15	H33	1.085203
C15	H35	1.091985
C16	H38	1.085744
C16	H36	1.093083
C16	H37	1.091082
C17	C18	1.519331
C17	H40	1.090963
C17	H39	1.091826
C18	H42	1.090658
C18	H41	1.086916
C19	C24	1.516277
C19	H44	1.092171
C19	H45	1.096600
C20	C21	1.411635
C21	C22	1.378782
C22	C23	1.496933
C23	H47	1.090857
C23	C25	1.527099
C23	H46	1.089910
C24	H50	1.090871
C24	H48	1.091188
C24	H49	1.091538
C25	H52	1.089339
C25	H53	1.089779
C25	H51	1.090527
C26	H54	1.084289

Solvation input


CPCM Dielectric	-0.03564922Eh
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	-1554.02461422	Eh
Nuclear Repulsion	2775.39423249	Eh
Electronic Energy	-4329.41884671	Eh
One Electron Energy	-7644.38095790	Eh
Two Electron Energy	3314.96211119	Eh
Potential Energy	-3102.43640256	Eh
Kinetic Energy	1548.41178834	Eh
Virial Ratio	2.00362489
Dispersion correction	-0.037573069	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.72001	21.95752	0.23751
y	17.86240	-16.72140	1.14099
z	11.56966	-13.73764	-2.16798
μ [Debye]			6.25634

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.02461422	Eh
Final Single Point Energy	-1554.06218729
CPCM Dielectric	-0.03564922	Eh
Nuclear Repulsion	2775.39423249	Eh
Dispersion correction	-0.037573069	Eh

Report data

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