Pyrimidifen_CONF422_water

Title:	Pyrimidifen_CONF422_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345585
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_CONF422_water
Cl	1.303581	-0.318607	-2.664331
O	2.389282	1.531531	1.751592
O	-3.915526	1.742671	1.504623
N	3.154501	-0.421917	-0.301974
N	2.096668	-2.196285	0.718332
N	0.078933	-3.100199	-0.127725
C	-1.405495	0.873171	0.156376
C	-0.526586	1.781169	-0.447249
C	0.761012	1.981210	0.080179
C	-2.790550	0.601635	-0.366365
C	1.143635	1.290992	1.231078
C	-0.991681	0.210827	1.309205
C	-3.815235	1.632499	0.102052
C	0.261559	0.416655	1.854441
C	-0.905215	2.546691	-1.683242
C	1.711301	2.914608	-0.611503
C	3.204690	0.410787	2.064896
C	3.967822	-0.114061	0.856834
C	-4.586932	0.662004	2.123223
C	2.154712	-1.318990	-0.284156
C	1.175484	-1.372092	-1.297753
C	0.127417	-2.257791	-1.171838
C	-0.973140	-2.357269	-2.179887
C	-4.723547	0.947484	3.600429
C	-0.596059	-3.282192	-3.335559
C	1.071679	-3.026856	0.735196
H	-3.101232	-0.399216	-0.056916
H	-2.815216	0.587737	-1.457953
H	-1.665011	-0.489037	1.790446
H	-4.793667	1.394156	-0.336289
H	-3.531830	2.622929	-0.262922
H	0.543061	-0.105149	2.760004
H	-1.922339	2.351739	-2.011546
H	-0.819209	3.623479	-1.524590
H	-0.244909	2.300929	-2.517713
H	2.696213	2.924129	-0.153205
H	1.840980	2.638082	-1.659804
H	1.339894	3.941763	-0.605198
H	3.933568	0.751543	2.801607
H	2.624382	-0.385130	2.531920
H	4.534391	-0.991322	1.173118
H	4.695416	0.626380	0.528701
H	3.087464	0.311577	-0.989738
H	-4.042405	-0.278980	1.980834
H	-5.578206	0.525172	1.670390
H	-1.229169	-1.369886	-2.566587
H	-1.859216	-2.743166	-1.675509
H	-3.749223	1.053985	4.079327
H	-5.298893	1.855765	3.784077
H	-5.242506	0.121065	4.085968
H	-0.370088	-4.286636	-2.977717
H	-1.419942	-3.358266	-4.044683
H	0.275368	-2.913355	-3.876458
H	1.041687	-3.724321	1.565043

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	1.730253
O2	C17	1.420956
O2	C11	1.371288
O3	C13	1.410461
O3	C19	1.414671
N4	C20	1.343367
N4	C18	1.448828
N4	H43	1.007733
N5	C26	1.319369
N5	C20	1.333416
N6	C26	1.317405
N6	C22	1.342451
C7	C10	1.505114
C7	C8	1.400466
C7	C12	1.392464
C8	C15	1.502352
C8	C9	1.405740
C9	C16	1.500901
C9	C11	1.395482
C10	C13	1.527113
C10	H28	1.091955
C10	H27	1.092696
C11	C14	1.389642
C12	H29	1.083871
C12	C14	1.382121
C13	H30	1.098308
C13	H31	1.092921
C14	H32	1.082390
C15	H35	1.092129
C15	H34	1.091806
C15	H33	1.086430
C16	H37	1.091887
C16	H38	1.092259
C16	H36	1.086361
C17	H39	1.090927
C17	H40	1.090116
C17	C18	1.522252
C18	H41	1.091157
C18	H42	1.088723
C19	C24	1.510728
C19	H45	1.098365
C19	H44	1.096465
C20	C21	1.410350
C21	C22	1.377956
C22	C23	1.495755
C23	C25	1.527498
C23	H47	1.090158
C23	H46	1.090877
C24	H49	1.090745
C24	H48	1.090868
C24	H50	1.089970
C25	H51	1.089964
C25	H52	1.089691
C25	H53	1.089953
C26	H54	1.084437

Solvation input


CPCM Dielectric	-0.03470601Eh
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	-1554.02606167	Eh
Nuclear Repulsion	2754.91529534	Eh
Electronic Energy	-4308.94135701	Eh
One Electron Energy	-7602.57024275	Eh
Two Electron Energy	3293.62888574	Eh
Potential Energy	-3102.44058438	Eh
Kinetic Energy	1548.41452270	Eh
Virial Ratio	2.00362405
Dispersion correction	-0.035657092	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.92931	22.23210	0.30278
y	6.74607	-6.68409	0.06198
z	5.75947	-6.81283	-1.05336
μ [Debye]			2.79029

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.02606167	Eh
Final Single Point Energy	-1554.06171877
CPCM Dielectric	-0.03470601	Eh
Nuclear Repulsion	2754.91529534	Eh
Dispersion correction	-0.035657092	Eh

Report data

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