Pyrimidifen_CONF298_water

Title:	Pyrimidifen_CONF298_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345613
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_CONF298_water
Cl	0.283800	-0.367931	-2.387397
O	3.232023	1.869605	1.058374
O	-4.300330	0.309042	0.161849
N	2.899736	-0.309560	-0.911921
N	2.363574	-2.003143	0.551181
N	0.253419	-3.076305	0.501816
C	-0.924046	1.639387	1.154304
C	-0.275106	2.335460	0.126532
C	1.127621	2.391081	0.083245
C	-2.421582	1.507393	1.221471
C	1.866865	1.752943	1.080059
C	-0.153322	1.003098	2.122984
C	-2.898614	0.398573	0.284685
C	1.227670	1.059371	2.100387
C	-1.040006	3.017274	-0.971519
C	1.805317	3.110728	-1.045971
C	3.996224	0.673402	1.116855
C	4.142598	0.008933	-0.242146
C	-4.954250	-0.219486	1.299629
C	2.011542	-1.204718	-0.458538
C	0.732711	-1.357362	-1.038658
C	-0.122629	-2.314944	-0.538808
C	-1.456571	-2.612807	-1.147311
C	-6.417689	-0.412060	0.978472
C	-1.323159	-3.631178	-2.278726
C	1.466552	-2.874426	0.973219
H	-2.918531	2.444755	0.961290
H	-2.710695	1.278207	2.249334
H	-0.646420	0.463994	2.923269
H	-2.476416	-0.558378	0.621682
H	-2.514328	0.579406	-0.722701
H	1.798010	0.576855	2.883949
H	-0.745750	4.063582	-1.072661
H	-0.845276	2.544999	-1.937164
H	-2.115408	2.999635	-0.816425
H	1.557078	4.174250	-1.049773
H	2.888008	3.032049	-1.003748
H	1.484666	2.714082	-2.011829
H	4.990972	0.956232	1.463918
H	3.586376	-0.024872	1.847615
H	4.748582	-0.889574	-0.114448
H	4.693414	0.664709	-0.914752
H	2.576440	0.362932	-1.588505
H	-4.850813	0.449412	2.162199
H	-4.500029	-1.177948	1.584531
H	-1.927712	-1.705836	-1.524752
H	-2.106648	-3.012311	-0.368791
H	-6.935657	-0.812846	1.849683
H	-6.896467	0.531764	0.714534
H	-6.559043	-1.112446	0.154560
H	-0.705790	-3.248663	-3.091812
H	-0.876220	-4.560236	-1.925191
H	-2.304114	-3.868546	-2.689833
H	1.771464	-3.500785	1.804166

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	1.731933
O2	C11	1.370305
O2	C17	1.420678
O3	C13	1.409933
O3	C19	1.414743
N4	C18	1.447322
N4	C20	1.340057
N4	H43	1.007240
N5	C26	1.319810
N5	C20	1.334519
N6	C26	1.317068
N6	C22	1.343124
C7	C8	1.400698
C7	C10	1.504841
C7	C12	1.391841
C8	C9	1.404497
C8	C15	1.501885
C9	C16	1.500764
C9	C11	1.395471
C10	H28	1.092069
C10	H27	1.092383
C10	C13	1.527943
C11	C14	1.389490
C12	C14	1.382323
C12	H29	1.083621
C13	H31	1.093253
C13	H30	1.098896
C14	H32	1.082626
C15	H33	1.091594
C15	H34	1.092444
C15	H35	1.086671
C16	H37	1.086367
C16	H38	1.092258
C16	H36	1.092115
C17	H39	1.090857
C17	C18	1.519812
C17	H40	1.090675
C18	H41	1.091255
C18	H42	1.088962
C19	H45	1.098242
C19	C24	1.510589
C19	H44	1.096426
C20	C21	1.412533
C21	C22	1.377832
C22	C23	1.496128
C23	H47	1.090090
C23	C25	1.528064
C23	H46	1.089510
C24	H48	1.089921
C24	H50	1.090574
C24	H49	1.090732
C25	H51	1.090216
C25	H52	1.089904
C25	H53	1.089782
C26	H54	1.084329

Solvation input


CPCM Dielectric	-0.03154192Eh
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	-1554.02742605	Eh
Nuclear Repulsion	2729.73172088	Eh
Electronic Energy	-4283.75914694	Eh
One Electron Energy	-7551.53221690	Eh
Two Electron Energy	3267.77306996	Eh
Potential Energy	-3102.43726487	Eh
Kinetic Energy	1548.40983881	Eh
Virial Ratio	2.00362797
Dispersion correction	-0.034409231	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.78826	22.44585	0.65759
y	3.58578	-3.21620	0.36958
z	3.90840	-4.27974	-0.37134
μ [Debye]			2.13709

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.02742605	Eh
Final Single Point Energy	-1554.06183528
CPCM Dielectric	-0.03154192	Eh
Nuclear Repulsion	2729.73172088	Eh
Dispersion correction	-0.034409231	Eh

Report data

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