Pyrimidifen_CONF235_water

Title:	Pyrimidifen_CONF235_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345637
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_CONF235_water
Cl	0.309661	-1.716742	1.544627
O	2.999724	1.939139	-0.296570
O	-4.454318	0.277365	1.126972
N	3.061833	-0.781173	0.783996
N	2.869476	-1.365634	-1.443754
N	0.879434	-2.299019	-2.323386
C	-1.099881	1.864787	0.454745
C	-0.596883	1.683085	-0.840671
C	0.787348	1.708930	-1.078151
C	-2.569880	1.827254	0.779158
C	1.666697	1.889701	-0.004205
C	-0.196365	2.053091	1.493688
C	-3.065404	0.388630	0.908426
C	1.169474	2.065286	1.282344
C	-1.510190	1.440004	-2.009308
C	1.296872	1.563856	-2.483979
C	3.962107	1.522646	0.658592
C	4.241453	0.029803	0.584498
C	-4.878074	0.647555	2.424960
C	2.328953	-1.283660	-0.225698
C	1.016912	-1.761422	-0.033970
C	0.306492	-2.246411	-1.113874
C	-1.110080	-2.717750	-0.968331
C	-6.332698	0.273216	2.588591
C	-1.813248	-3.059756	-2.269014
C	2.120808	-1.861667	-2.407742
H	-3.162164	2.347387	0.022680
H	-2.732307	2.359940	1.718793
H	-0.569783	2.198424	2.500639
H	-2.506770	-0.117929	1.707565
H	-2.861509	-0.152681	-0.019142
H	1.824931	2.225485	2.126961
H	-1.311208	2.133849	-2.827717
H	-1.372473	0.433505	-2.413527
H	-2.561428	1.539080	-1.752004
H	0.864694	0.693482	-2.978837
H	1.021733	2.431489	-3.089137
H	2.376524	1.465860	-2.535049
H	4.882987	2.057471	0.421187
H	3.685785	1.809573	1.674697
H	4.976363	-0.208351	1.355596
H	4.687130	-0.228579	-0.371982
H	2.587946	-0.652857	1.665557
H	-4.752484	1.724127	2.591087
H	-4.268722	0.136260	3.182042
H	-1.676994	-1.946533	-0.440258
H	-1.119003	-3.585088	-0.300772
H	-6.485263	-0.800655	2.475889
H	-6.676714	0.556212	3.583339
H	-6.962066	0.788363	1.861911
H	-2.839541	-3.359549	-2.057332
H	-1.853357	-2.205642	-2.944546
H	-1.332241	-3.882444	-2.795647
H	2.582778	-1.911416	-3.387527

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	1.730367
O2	C11	1.365607
O2	C17	1.418443
O3	C13	1.410399
O3	C19	1.414702
N4	C20	1.345024
N4	C18	1.445332
N4	H43	1.009051
N5	C20	1.335120
N5	C26	1.317507
N6	C22	1.339384
N6	C26	1.318864
C7	C10	1.505838
C7	C8	1.401473
C7	C12	1.389677
C8	C15	1.502974
C8	C9	1.404692
C9	C11	1.399747
C9	C16	1.502336
C10	C13	1.527054
C10	H28	1.092269
C10	H27	1.092519
C11	C14	1.390420
C12	H29	1.083750
C12	C14	1.382147
C13	H30	1.098771
C13	H31	1.093148
C14	H32	1.081048
C15	H34	1.093343
C15	H35	1.086795
C15	H33	1.091242
C16	H36	1.090511
C16	H37	1.093025
C16	H38	1.085292
C17	H39	1.091063
C17	H40	1.091398
C17	C18	1.520561
C18	H41	1.091514
C18	H42	1.086390
C19	H44	1.096530
C19	H45	1.098137
C19	C24	1.510906
C20	C21	1.409421
C21	C22	1.380617
C22	C23	1.500006
C23	H47	1.094527
C23	H46	1.093173
C23	C25	1.517626
C24	H48	1.090494
C24	H49	1.089935
C24	H50	1.090662
C25	H52	1.089708
C25	H51	1.089937
C25	H53	1.088818
C26	H54	1.084375

Solvation input


CPCM Dielectric	-0.03392727Eh
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	-1554.02570838	Eh
Nuclear Repulsion	2723.53848673	Eh
Electronic Energy	-4277.56419512	Eh
One Electron Energy	-7539.46302416	Eh
Two Electron Energy	3261.89882904	Eh
Potential Energy	-3102.42086955	Eh
Kinetic Energy	1548.39516117	Eh
Virial Ratio	2.00363638
Dispersion correction	-0.034462139	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.76901	25.42536	0.65635
y	8.41998	-7.82165	0.59833
z	-2.91291	5.00601	2.09310
μ [Debye]			5.77938

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.02570838	Eh
Final Single Point Energy	-1554.06017052
CPCM Dielectric	-0.03392727	Eh
Nuclear Repulsion	2723.53848673	Eh
Dispersion correction	-0.034462139	Eh

Report data

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