Pyrimidifen_CONF415_water

Title:	Pyrimidifen_CONF415_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345588
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_CONF415_water
Cl	0.120965	-1.582409	1.303677
O	3.089747	2.000776	0.130425
O	-3.316808	0.358646	0.846957
N	2.845702	-0.903501	0.242004
N	2.333094	-1.339610	-1.961086
N	0.154534	-1.969429	-2.637766
C	-1.070152	2.190423	-0.015321
C	-0.400520	2.062392	1.208156
C	1.000105	1.937622	1.242102
C	-2.556623	2.424515	-0.136897
C	1.724053	1.968542	0.049021
C	-0.317196	2.153885	-1.187791
C	-3.417074	1.182325	-0.291721
C	1.061435	2.050629	-1.170720
C	-1.129037	2.040612	2.521195
C	1.697461	1.767727	2.560731
C	3.861832	1.159130	-0.713270
C	4.073056	-0.212987	-0.095346
C	-4.305819	-0.650952	0.883220
C	1.945693	-1.270649	-0.686453
C	0.617060	-1.602889	-0.354897
C	-0.264130	-1.928578	-1.363718
C	-1.698183	-2.252807	-1.099721
C	-4.009827	-1.599668	2.019883
C	-1.900567	-3.707160	-0.681544
C	1.423327	-1.686742	-2.851557
H	-2.737241	3.027785	-1.029762
H	-2.932145	3.017592	0.699068
H	-0.821233	2.250593	-2.142614
H	-3.120138	0.626436	-1.192444
H	-4.457398	1.500475	-0.443576
H	1.609722	2.077633	-2.103723
H	-2.187058	2.264317	2.428506
H	-1.046479	1.058871	2.994334
H	-0.705913	2.760475	3.223670
H	2.766356	1.607008	2.450585
H	1.564867	2.639507	3.205126
H	1.292426	0.912774	3.106064
H	3.422899	1.075136	-1.708266
H	4.834074	1.639834	-0.830366
H	4.643982	-0.120831	0.827178
H	4.673936	-0.812413	-0.779465
H	2.489658	-0.723233	1.167941
H	-4.331469	-1.201405	-0.066657
H	-5.299034	-0.199879	1.011343
H	-2.265400	-2.052155	-2.008626
H	-2.083701	-1.591820	-0.325372
H	-3.045946	-2.094400	1.888989
H	-4.001730	-1.084248	2.981223
H	-4.777181	-2.372333	2.063373
H	-1.566887	-4.392790	-1.460603
H	-1.356820	-3.946428	0.232152
H	-2.957793	-3.899643	-0.497999
H	1.763544	-1.740243	-3.879629

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	1.731299
O2	C11	1.368498
O2	C17	1.419966
O3	C13	1.408931
O3	C19	1.413770
N4	C20	1.344190
N4	C18	1.448107
N4	H43	1.008277
N5	C20	1.333988
N5	C26	1.319513
N6	C22	1.341695
N6	C26	1.317366
C7	C8	1.400605
C7	C10	1.509694
C7	C12	1.393902
C8	C9	1.406581
C8	C15	1.501760
C9	C11	1.395886
C9	C16	1.501317
C10	H27	1.092596
C10	C13	1.519007
C10	H28	1.091602
C11	C14	1.390528
C12	C14	1.382598
C12	H29	1.084017
C13	H31	1.098432
C13	H30	1.099311
C14	H32	1.082517
C15	H35	1.091196
C15	H34	1.092928
C15	H33	1.085377
C16	H38	1.091964
C16	H36	1.086508
C16	H37	1.092166
C17	H39	1.090749
C17	H40	1.090891
C17	C18	1.519589
C18	H41	1.088807
C18	H42	1.090132
C19	H45	1.098343
C19	H44	1.098145
C19	C24	1.509860
C20	C21	1.409106
C21	C22	1.378510
C22	C23	1.493763
C23	C25	1.526753
C23	H46	1.090002
C23	H47	1.088643
C24	H49	1.090824
C24	H50	1.089832
C24	H48	1.091311
C25	H51	1.090121
C25	H53	1.090168
C25	H52	1.089840
C26	H54	1.084224

Solvation input


CPCM Dielectric	-0.03172682Eh
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	-1554.02728961	Eh
Nuclear Repulsion	2789.24871532	Eh
Electronic Energy	-4343.27600493	Eh
One Electron Energy	-7671.70903618	Eh
Two Electron Energy	3328.43303124	Eh
Potential Energy	-3102.43820452	Eh
Kinetic Energy	1548.41091491	Eh
Virial Ratio	2.00362719
Dispersion correction	-0.036541505	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.18946	19.85194	-0.33751
y	2.66268	-2.66529	-0.00262
z	6.86696	-6.28589	0.58107
μ [Debye]			1.70806

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.02728961	Eh
Final Single Point Energy	-1554.06383112
CPCM Dielectric	-0.03172682	Eh
Nuclear Repulsion	2789.24871532	Eh
Dispersion correction	-0.036541505	Eh

Report data

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