Pyrimidifen_CONF376_water

Title:	Pyrimidifen_CONF376_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345596
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_CONF376_water
Cl	0.267248	-1.602111	1.432215
O	3.233610	2.215722	-0.049706
O	-4.336421	0.645916	0.327135
N	2.870353	-0.715979	0.221938
N	2.304539	-1.265413	-1.939870
N	0.204798	-2.216648	-2.480424
C	-0.925178	2.117794	0.108362
C	-0.168869	2.076269	1.285911
C	1.234331	2.081861	1.227802
C	-2.430276	2.072084	0.108548
C	1.866305	2.141186	-0.014903
C	-0.260241	2.160258	-1.113312
C	-2.927782	0.645293	0.272545
C	1.119892	2.179519	-1.186008
C	-0.817338	1.996595	2.637659
C	2.029080	1.996331	2.497468
C	3.927371	1.276726	-0.859379
C	4.102719	-0.063397	-0.166601
C	-4.878089	-0.652807	0.455694
C	1.972498	-1.196358	-0.649062
C	0.701203	-1.660440	-0.243414
C	-0.161887	-2.169695	-1.188937
C	-1.505465	-2.732071	-0.846888
C	-6.381441	-0.557067	0.562322
C	-1.409714	-4.214283	-0.489605
C	1.407474	-1.764822	-2.769308
H	-2.801817	2.473276	-0.836988
H	-2.846346	2.700387	0.899311
H	-0.837358	2.193787	-2.029670
H	-2.508758	0.195877	1.184359
H	-2.572070	0.037990	-0.571717
H	1.606275	2.240558	-2.151278
H	-0.582730	1.050825	3.130724
H	-0.460711	2.788295	3.298510
H	-1.900087	2.076634	2.596452
H	1.839697	2.852769	3.147607
H	1.757397	1.106444	3.069429
H	3.099701	1.955445	2.318887
H	3.443657	1.153374	-1.829287
H	4.916584	1.698166	-1.042958
H	4.685385	0.067165	0.744526
H	4.685812	-0.711820	-0.822675
H	2.565549	-0.564882	1.170575
H	-4.468814	-1.149885	1.345573
H	-4.597990	-1.270488	-0.408527
H	-2.158130	-2.605052	-1.710910
H	-1.957766	-2.185310	-0.019611
H	-6.807757	-1.555725	0.655869
H	-6.684633	0.016437	1.438945
H	-6.816964	-0.090719	-0.321961
H	-0.785547	-4.374242	0.389738
H	-2.400070	-4.613951	-0.272831
H	-0.988716	-4.794104	-1.311018
H	1.702333	-1.808962	-3.811849

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	1.731893
O2	C11	1.369777
O2	C17	1.420770
O3	C13	1.409697
O3	C19	1.413016
N4	C20	1.339981
N4	C18	1.447602
N4	H43	1.007794
N5	C20	1.334618
N5	C26	1.319887
N6	C22	1.343354
N6	C26	1.316826
C7	C12	1.391557
C7	C10	1.505792
C7	C8	1.400125
C8	C9	1.404414
C8	C15	1.501360
C9	C11	1.395431
C9	C16	1.500331
C10	C13	1.519914
C10	H27	1.092262
C10	H28	1.092330
C11	C14	1.389276
C12	C14	1.382180
C12	H29	1.083467
C13	H31	1.099148
C13	H30	1.099527
C14	H32	1.082608
C15	H34	1.091190
C15	H33	1.092078
C15	H35	1.086485
C16	H37	1.092177
C16	H36	1.091802
C16	H38	1.086182
C17	H39	1.090833
C17	H40	1.090805
C17	C18	1.518755
C18	H41	1.089357
C18	H42	1.091276
C19	H44	1.098398
C19	C24	1.510167
C19	H45	1.098573
C20	C21	1.412839
C21	C22	1.377780
C22	C23	1.496150
C23	C25	1.527669
C23	H46	1.090247
C23	H47	1.089913
C24	H49	1.090550
C24	H48	1.089869
C24	H50	1.090466
C25	H52	1.089739
C25	H53	1.090023
C25	H51	1.090145
C26	H54	1.084335

Solvation input


CPCM Dielectric	-0.03195285Eh
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	-1554.02952094	Eh
Nuclear Repulsion	2722.37678298	Eh
Electronic Energy	-4276.40630391	Eh
One Electron Energy	-7536.56291439	Eh
Two Electron Energy	3260.15661048	Eh
Potential Energy	-3102.44258877	Eh
Kinetic Energy	1548.41306783	Eh
Virial Ratio	2.00362723
Dispersion correction	-0.034032177	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.06728	21.79704	0.72975
y	1.25881	-1.98974	-0.73093
z	5.78028	-4.55867	1.22161
μ [Debye]			4.06619

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.02952094	Eh
Final Single Point Energy	-1554.06355311
CPCM Dielectric	-0.03195285	Eh
Nuclear Repulsion	2722.37678298	Eh
Dispersion correction	-0.034032177	Eh

Report data

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