Pyrimidifen_CONF164_water

Title:	Pyrimidifen_CONF164_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345663
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_CONF164_water
Cl	2.922036	-2.536518	1.140627
O	2.892663	1.849447	0.325822
O	-4.742156	0.710672	-0.502254
N	3.165092	-0.564515	-1.122296
N	0.947574	-0.714281	-1.754691
N	-0.606907	-2.043741	-0.567236
C	-1.257056	2.008794	0.136035
C	-0.604004	1.349420	1.189210
C	0.796282	1.295740	1.230157
C	-2.757965	2.074209	0.025804
C	1.536248	1.910498	0.213980
C	-0.486214	2.603918	-0.856490
C	-3.332925	0.771376	-0.529472
C	0.897495	2.566074	-0.828234
C	-1.371436	0.673457	2.291214
C	1.490421	0.598576	2.365038
C	3.703581	1.831600	-0.834767
C	3.382977	0.693823	-1.801215
C	-5.385702	1.534519	-1.456220
C	1.932363	-1.076029	-0.928871
C	1.653836	-2.007275	0.088979
C	0.357289	-2.453132	0.263801
C	-0.007812	-3.386398	1.379719
C	-6.867556	1.239758	-1.434300
C	-1.492716	-3.666893	1.518615
C	-0.251757	-1.203220	-1.520655
H	-3.024153	2.905492	-0.630439
H	-3.218276	2.285478	0.994014
H	-0.980595	3.116823	-1.673088
H	-2.982564	-0.071929	0.070098
H	-2.958276	0.617431	-1.551327
H	1.460968	3.047616	-1.616974
H	-0.995192	0.960692	3.274007
H	-2.433005	0.906900	2.272763
H	-1.281057	-0.414664	2.228052
H	1.000523	-0.341286	2.618733
H	2.529568	0.372504	2.142509
H	1.480479	1.213401	3.269191
H	3.668791	2.781608	-1.377978
H	4.718776	1.717743	-0.453287
H	4.224614	0.608517	-2.491064
H	2.507532	0.916116	-2.403731
H	3.861973	-0.808307	-0.433507
H	-4.976325	1.344722	-2.457415
H	-5.217833	2.596288	-1.240888
H	0.375986	-2.972571	2.316347
H	0.536092	-4.325076	1.237311
H	-7.073072	0.199656	-1.690376
H	-7.300309	1.444614	-0.454138
H	-7.380514	1.869631	-2.160743
H	-1.659439	-4.329968	2.367100
H	-2.062724	-2.754852	1.696290
H	-1.904267	-4.151912	0.634885
H	-1.034973	-0.886811	-2.200910

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	1.730431
O2	C11	1.362387
O2	C17	1.415936
O3	C13	1.410800
O3	C19	1.415248
N4	C20	1.348585
N4	H43	1.009707
N4	C18	1.446312
N5	C20	1.335159
N5	C26	1.316142
N6	C22	1.337123
N6	C26	1.319703
C7	C12	1.390495
C7	C8	1.403720
C7	C10	1.506372
C8	C15	1.503426
C8	C9	1.401913
C9	C16	1.501939
C9	C11	1.399319
C10	H27	1.092036
C10	H28	1.092681
C10	C13	1.528491
C11	C14	1.387082
C12	C14	1.384515
C12	H29	1.083659
C13	H30	1.092429
C13	H31	1.099204
C14	H32	1.082356
C15	H34	1.087090
C15	H35	1.093693
C15	H33	1.090846
C16	H38	1.093436
C16	H36	1.089817
C16	H37	1.086487
C17	H39	1.094899
C17	C18	1.526874
C17	H40	1.090464
C18	H42	1.085746
C18	H41	1.091568
C19	H45	1.096313
C19	C24	1.511045
C19	H44	1.098182
C20	C21	1.407414
C21	C22	1.382167
C22	C23	1.499852
C23	H46	1.093538
C23	H47	1.094179
C23	C25	1.517534
C24	H50	1.089764
C24	H49	1.090852
C24	H48	1.090699
C25	H53	1.088851
C25	H52	1.090090
C25	H51	1.089675
C26	H54	1.084568

Solvation input


CPCM Dielectric	-0.03400163Eh
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	-1554.02541052	Eh
Nuclear Repulsion	2710.54050736	Eh
Electronic Energy	-4264.56591788	Eh
One Electron Energy	-7513.87721639	Eh
Two Electron Energy	3249.31129851	Eh
Potential Energy	-3102.42105010	Eh
Kinetic Energy	1548.39563958	Eh
Virial Ratio	2.00363587
Dispersion correction	-0.034740431	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.91357	33.42599	1.51242
y	10.73452	-10.01988	0.71464
z	0.73500	-1.14209	-0.40709
μ [Debye]			4.37590

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.02541052	Eh
Final Single Point Energy	-1554.06015095
CPCM Dielectric	-0.03400163	Eh
Nuclear Repulsion	2710.54050736	Eh
Dispersion correction	-0.034740431	Eh

Report data

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