Pyrimidifen_CONF513_gas

Title:	Pyrimidifen_CONF513_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345821
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_CONF513_gas
Cl	1.134191	0.295249	-2.663241
O	2.891374	1.161149	1.812433
O	-3.619876	-0.215497	1.012856
N	3.074035	-0.542107	-0.522144
N	1.723813	-2.187521	0.352799
N	-0.464999	-2.568474	-0.458949
C	-1.068863	1.532802	0.584774
C	-0.055274	2.290342	-0.019335
C	1.276311	2.170504	0.397061
C	-2.501574	1.722365	0.144606
C	1.589312	1.261979	1.411524
C	-0.721229	0.639979	1.589399
C	-3.580377	1.184549	1.064221
C	0.589589	0.510271	2.008479
C	-0.418195	3.235807	-1.131812
C	2.363820	2.995137	-0.236255
C	3.456296	-0.129265	1.911293
C	4.008656	-0.619442	0.574884
C	-4.563953	-0.781319	1.883808
C	1.905253	-1.214839	-0.537100
C	0.886149	-0.923081	-1.458505
C	-0.307908	-1.611646	-1.376427
C	-1.448148	-1.317406	-2.307616
C	-4.542477	-2.285611	1.730753
C	-2.725910	-2.075212	-1.997442
C	0.558119	-2.805569	0.334687
H	-2.656069	1.296557	-0.853784
H	-2.699565	2.792273	0.032619
H	-1.473428	0.019331	2.053517
H	-4.549035	1.602372	0.750900
H	-3.404757	1.537312	2.092126
H	0.822429	-0.184048	2.804899
H	-0.945726	4.115701	-0.753876
H	0.449241	3.594425	-1.678519
H	-1.075448	2.760420	-1.860597
H	3.325636	2.828790	0.240067
H	2.473263	2.768375	-1.299854
H	2.150599	4.062342	-0.161818
H	4.279385	-0.059813	2.625739
H	2.745871	-0.859065	2.302403
H	4.355902	-1.647060	0.702148
H	4.874050	-0.021399	0.287952
H	3.129237	0.272516	-1.108034
H	-5.571042	-0.393973	1.667778
H	-4.341550	-0.504976	2.925343
H	-1.119114	-1.524969	-3.330863
H	-1.639178	-0.240577	-2.286254
H	-5.240170	-2.744026	2.431602
H	-4.832061	-2.584863	0.723735
H	-3.548380	-2.686402	1.927116
H	-2.572748	-3.152088	-2.026691
H	-3.099931	-1.815775	-1.009922
H	-3.492005	-1.819615	-2.729793
H	0.428597	-3.596332	1.066399

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	1.731254
O2	C11	1.366111
O2	C17	1.412118
O3	C13	1.401545
O3	C19	1.403564
N4	C18	1.443249
N4	C20	1.348645
N4	H43	1.004950
N5	C20	1.330771
N5	C26	1.319528
N6	C22	1.334902
N6	C26	1.316375
C7	C12	1.388256
C7	C10	1.510742
C7	C8	1.402204
C8	C15	1.504400
C8	C9	1.400309
C9	C11	1.397327
C9	C16	1.504588
C10	H28	1.093821
C10	H27	1.096341
C10	C13	1.516164
C11	C14	1.385953
C12	H29	1.080006
C12	C14	1.382279
C13	H31	1.100851
C13	H30	1.100475
C14	H32	1.081933
C15	H34	1.086251
C15	H33	1.093315
C15	H35	1.090459
C16	H37	1.092997
C16	H38	1.090839
C16	H36	1.086114
C17	C18	1.526881
C17	H39	1.092123
C17	H40	1.090999
C18	H42	1.090363
C18	H41	1.092142
C19	H44	1.100425
C19	C24	1.512211
C19	H45	1.100283
C20	C21	1.404522
C21	C22	1.380808
C22	C23	1.501279
C23	H46	1.094706
C23	C25	1.517614
C23	H47	1.093851
C24	H50	1.089688
C24	H49	1.089723
C24	H48	1.090004
C25	H51	1.088107
C25	H53	1.090215
C25	H52	1.087380
C26	H54	1.085120

Total SCF energy

	Value	Units
Total Energy	-1554.00723376	Eh
Nuclear Repulsion	2791.68872453	Eh
Electronic Energy	-4345.69595829	Eh
One Electron Energy	-7675.58245943	Eh
Two Electron Energy	3329.88650114	Eh
Potential Energy	-3102.47040938	Eh
Kinetic Energy	1548.46317562	Eh
Virial Ratio	2.00358036
Dispersion correction	-0.036659181	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.44274	23.40443	-0.03831
y	3.12591	-2.61267	0.51323
z	8.64243	-8.58169	0.06073
μ [Debye]			1.31724

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.00723376	Eh
Final Single Point Energy	-1554.04389294
Nuclear Repulsion	2791.68872453	Eh
Dispersion correction	-0.036659181	Eh

Report data

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