Pyrimidifen_CONF323_water

Title:	Pyrimidifen_CONF323_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345609
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_CONF323_water
Cl	-0.125154	-1.547448	0.917650
O	3.153349	2.063311	0.146737
O	-4.487945	0.845334	0.626154
N	2.736679	-0.896192	0.285888
N	2.629924	-1.572974	-1.912763
N	0.630266	-2.395174	-2.876221
C	-1.011560	2.098029	0.143674
C	-0.288952	2.338367	1.319017
C	1.114128	2.286512	1.314320
C	-2.517552	2.088927	0.101649
C	1.787990	2.019087	0.118986
C	-0.307432	1.819444	-1.022981
C	-3.077585	0.778115	0.631748
C	1.074754	1.786792	-1.050992
C	-0.979338	2.632539	2.620641
C	1.869203	2.510603	2.592923
C	3.907912	1.121068	-0.601143
C	4.005712	-0.222927	0.098293
C	-5.126679	-0.401751	0.817695
C	2.022737	-1.392529	-0.738755
C	0.663999	-1.748728	-0.608699
C	-0.012234	-2.230618	-1.708821
C	-1.457688	-2.614396	-1.668024
C	-4.930642	-0.999006	2.197795
C	-1.656560	-4.030591	-1.131702
C	1.905575	-2.066176	-2.899532
H	-2.848151	2.224593	-0.930621
H	-2.933761	2.921950	0.673454
H	-0.853514	1.631416	-1.940082
H	-2.693302	0.585834	1.641155
H	-2.731578	-0.049272	-0.002334
H	1.580114	1.591116	-1.987455
H	-2.051232	2.774742	2.509774
H	-0.834756	1.821489	3.338341
H	-0.581085	3.534953	3.087817
H	1.754282	3.535693	2.952977
H	1.498727	1.859763	3.387061
H	2.933801	2.321889	2.488707
H	3.526751	1.008614	-1.617655
H	4.911830	1.539732	-0.681860
H	4.445521	-0.092525	1.086317
H	4.686427	-0.857425	-0.468696
H	2.225023	-0.637183	1.115116
H	-4.791608	-1.118296	0.055352
H	-6.189562	-0.223213	0.643598
H	-1.852137	-2.551080	-2.682107
H	-2.024432	-1.907188	-1.060578
H	-3.896499	-1.291117	2.383801
H	-5.237249	-0.303461	2.980350
H	-5.543205	-1.896472	2.292953
H	-2.714662	-4.291208	-1.142828
H	-1.127828	-4.761885	-1.743205
H	-1.301022	-4.129281	-0.106288
H	2.423852	-2.208346	-3.841309

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	1.730034
O2	C17	1.420039
O2	C11	1.366357
O3	C13	1.411972
O3	C19	1.414175
N4	C18	1.448766
N4	H43	1.008215
N4	C20	1.343859
N5	C20	1.333991
N5	C26	1.319713
N6	C22	1.342650
N6	C26	1.317268
C7	C12	1.390859
C7	C10	1.506606
C7	C8	1.400484
C8	C9	1.404046
C8	C15	1.502463
C9	C16	1.501726
C9	C11	1.398009
C10	C13	1.520812
C10	H27	1.092375
C10	H28	1.092757
C11	C14	1.389790
C12	C14	1.382855
C12	H29	1.083805
C13	H30	1.097063
C13	H31	1.098340
C14	H32	1.081962
C15	H35	1.091426
C15	H34	1.092611
C15	H33	1.086954
C16	H36	1.092545
C16	H38	1.086206
C16	H37	1.091559
C17	H39	1.091433
C17	H40	1.090709
C17	C18	1.518255
C18	H41	1.089325
C18	H42	1.089696
C19	H45	1.091744
C19	C24	1.516516
C19	H44	1.098579
C20	C21	1.410660
C21	C22	1.378324
C22	C23	1.496091
C23	C25	1.527351
C23	H46	1.089937
C23	H47	1.091024
C24	H48	1.090586
C24	H50	1.090749
C24	H49	1.090955
C25	H53	1.089780
C25	H52	1.090085
C25	H51	1.089782
C26	H54	1.084328

Solvation input


CPCM Dielectric	-0.03099829Eh
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	-1554.02703801	Eh
Nuclear Repulsion	2706.56739634	Eh
Electronic Energy	-4260.59443435	Eh
One Electron Energy	-7504.69322250	Eh
Two Electron Energy	3244.09878815	Eh
Potential Energy	-3102.42825295	Eh
Kinetic Energy	1548.40121494	Eh
Virial Ratio	2.00363331
Dispersion correction	-0.033095687	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.89528	19.35660	0.46132
y	3.46506	-4.00168	-0.53662
z	10.37359	-9.10751	1.26608
μ [Debye]			3.68669

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.02703801	Eh
Final Single Point Energy	-1554.0601337
CPCM Dielectric	-0.03099829	Eh
Nuclear Repulsion	2706.56739634	Eh
Dispersion correction	-0.033095687	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License