Pyrimidifen_CONF59_water

Title:	Pyrimidifen_CONF59_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345557
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_CONF59_water
Cl	0.982969	-1.707957	-2.487351
O	2.824051	2.098951	0.330626
O	-4.855626	1.008283	-0.183581
N	3.405751	-0.465857	-1.220686
N	2.943233	-1.237460	0.908944
N	0.953244	-2.422375	1.399082
C	-1.131670	0.855783	-0.054582
C	-0.519606	0.950912	1.202395
C	0.817571	1.363414	1.312328
C	-2.552816	0.390707	-0.239706
C	1.533545	1.694492	0.155950
C	-0.395391	1.211297	-1.177840
C	-3.550542	1.513795	-0.009042
C	0.918820	1.632180	-1.088285
C	-1.255277	0.599047	2.464371
C	1.456977	1.444205	2.668944
C	3.788322	1.940225	-0.698576
C	4.357616	0.535039	-0.782570
C	-5.857312	1.988824	-0.004410
C	2.597400	-1.134829	-0.375499
C	1.410500	-1.754354	-0.812291
C	0.582681	-2.356856	0.113707
C	-0.741552	-2.939930	-0.282466
C	-7.213677	1.357905	-0.212944
C	-1.628508	-3.361807	0.874904
C	2.110991	-1.871741	1.709636
H	-2.782937	-0.445622	0.424985
H	-2.672081	0.016304	-1.259231
H	-0.855949	1.143448	-2.156008
H	-3.353537	2.333019	-0.714975
H	-3.429978	1.932354	1.000238
H	1.450026	1.885792	-1.995345
H	-0.784044	-0.242644	2.976518
H	-1.252225	1.431428	3.170377
H	-2.293726	0.329991	2.291681
H	1.024159	2.253879	3.261914
H	1.299617	0.526439	3.237571
H	2.528091	1.615888	2.621818
H	3.406806	2.261768	-1.670897
H	4.602756	2.618648	-0.441160
H	4.779839	0.236933	0.173744
H	5.180396	0.560732	-1.498641
H	3.042926	-0.314118	-2.150237
H	-5.713096	2.816225	-0.712050
H	-5.792675	2.420663	1.003287
H	-0.561245	-3.794424	-0.942279
H	-1.270347	-2.209889	-0.901163
H	-7.315785	0.951125	-1.219733
H	-7.396366	0.555448	0.502783
H	-7.993048	2.107594	-0.077346
H	-1.183171	-4.160115	1.466468
H	-1.847000	-2.529976	1.544714
H	-2.578264	-3.729420	0.486747
H	2.418870	-1.952213	2.746338

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	1.729382
O2	C11	1.363637
O2	C17	1.419250
O3	C19	1.413130
O3	C13	1.410408
N4	H43	1.009322
N4	C18	1.449064
N4	C20	1.347329
N5	C26	1.317591
N5	C20	1.334139
N6	C22	1.339328
N6	C26	1.319098
C7	C8	1.401308
C7	C10	1.506726
C7	C12	1.389318
C8	C9	1.403669
C8	C15	1.502533
C9	C11	1.399801
C9	C16	1.501923
C10	H28	1.092627
C10	H27	1.092802
C10	C13	1.519865
C11	C14	1.389205
C12	C14	1.382864
C12	H29	1.083296
C13	H31	1.099260
C13	H30	1.099218
C14	H32	1.081322
C15	H34	1.091472
C15	H33	1.092153
C15	H35	1.086549
C16	H38	1.085809
C16	H36	1.092940
C16	H37	1.091051
C17	H39	1.092864
C17	H40	1.090790
C17	C18	1.518453
C18	H42	1.091048
C18	H41	1.087049
C19	H45	1.098233
C19	C24	1.510388
C19	H44	1.098246
C20	C21	1.408308
C21	C22	1.380495
C22	C23	1.500174
C23	H47	1.093330
C23	H46	1.094543
C23	C25	1.517951
C24	H50	1.089881
C24	H48	1.090651
C24	H49	1.090678
C25	H53	1.089881
C25	H51	1.088838
C25	H52	1.090104
C26	H54	1.084443

Solvation input


CPCM Dielectric	-0.03372171Eh
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	-1554.02719503	Eh
Nuclear Repulsion	2722.83173314	Eh
Electronic Energy	-4276.85892817	Eh
One Electron Energy	-7538.55620727	Eh
Two Electron Energy	3261.69727910	Eh
Potential Energy	-3102.43118920	Eh
Kinetic Energy	1548.40399417	Eh
Virial Ratio	2.00363161
Dispersion correction	-0.035249812	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.61230	30.05543	0.44312
y	11.14186	-9.93229	1.20957
z	13.96640	-15.23277	-1.26638
μ [Debye]			4.59153

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.02719503	Eh
Final Single Point Energy	-1554.06244484
CPCM Dielectric	-0.03372171	Eh
Nuclear Repulsion	2722.83173314	Eh
Dispersion correction	-0.035249812	Eh

Report data

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