Pyrimidifen_CONF305_gas

Title:	Pyrimidifen_CONF305_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345866
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_CONF305_gas
Cl	1.199877	-0.282410	-2.600030
O	2.793402	1.429433	1.733324
O	-3.889553	0.701149	1.397367
N	2.933960	-0.718363	-0.189676
N	1.433941	-2.066103	0.917789
N	-0.707980	-2.539784	0.032462
C	-1.098513	1.651593	0.270089
C	-0.048328	2.309595	-0.383790
C	1.264006	2.222125	0.100321
C	-2.493036	1.670140	-0.312173
C	1.508771	1.502506	1.271707
C	-0.823352	0.977816	1.452843
C	-3.404988	0.525025	0.091429
C	0.460224	0.910304	1.957615
C	-0.324277	3.084119	-1.644451
C	2.400492	2.870834	-0.641395
C	3.280875	0.164108	2.123838
C	3.827275	-0.634157	0.940994
C	-4.655747	-0.381130	1.866892
C	1.733472	-1.324194	-0.144801
C	0.797063	-1.203013	-1.190120
C	-0.424974	-1.826534	-1.064202
C	-1.466957	-1.790100	-2.139665
C	-3.825509	-1.572107	2.323326
C	-1.200942	-2.848269	-3.209583
C	0.237183	-2.621492	0.945851
H	-2.423112	1.627168	-1.401968
H	-2.994764	2.618175	-0.088098
H	-1.622214	0.507319	2.006061
H	-2.858110	-0.420801	-0.012326
H	-4.248740	0.482862	-0.614202
H	0.632104	0.388299	2.889493
H	-1.284622	3.596267	-1.604554
H	0.428846	3.845086	-1.835165
H	-0.342969	2.426709	-2.518392
H	2.413830	2.572307	-1.691429
H	2.323870	3.959994	-0.621637
H	3.363986	2.618129	-0.206885
H	4.095037	0.342840	2.829362
H	2.525078	-0.426417	2.643371
H	4.085858	-1.635763	1.291284
H	4.745306	-0.174387	0.574179
H	3.077924	-0.058315	-0.933977
H	-5.377526	-0.702336	1.101639
H	-5.239129	0.000585	2.707441
H	-1.512992	-0.799927	-2.596423
H	-2.432643	-1.982877	-1.672846
H	-3.162245	-1.294142	3.143084
H	-4.483262	-2.363959	2.684844
H	-3.213343	-1.995216	1.525360
H	-0.250995	-2.678898	-3.715199
H	-1.176982	-3.844236	-2.768628
H	-1.986414	-2.834579	-3.964504
H	0.007882	-3.212725	1.826028

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	1.731362
O2	C17	1.411091
O2	C11	1.367006
O3	C13	1.404029
O3	C19	1.406711
N4	C20	1.345443
N4	H43	1.005173
N4	C18	1.443439
N5	C26	1.319649
N5	C20	1.330130
N6	C22	1.338465
N6	C26	1.316924
C7	C12	1.388739
C7	C10	1.511313
C7	C8	1.401218
C8	C15	1.505092
C8	C9	1.401512
C9	C11	1.396391
C9	C16	1.504183
C10	C13	1.518499
C10	H27	1.092881
C10	H28	1.095770
C11	C14	1.385866
C12	H29	1.079629
C12	C14	1.380913
C13	H30	1.097464
C13	H31	1.100732
C14	H32	1.081863
C15	H34	1.087491
C15	H33	1.089105
C15	H35	1.093760
C16	H38	1.086729
C16	H36	1.091727
C16	H37	1.092031
C17	H39	1.092048
C17	H40	1.090809
C17	C18	1.528038
C18	H42	1.090286
C18	H41	1.092146
C19	H45	1.092046
C19	C24	1.521859
C19	H44	1.099887
C20	C21	1.408630
C21	C22	1.377682
C22	C23	1.497891
C23	C25	1.528139
C23	H47	1.089785
C23	H46	1.091416
C24	H50	1.091109
C24	H49	1.091038
C24	H48	1.090498
C25	H52	1.089480
C25	H53	1.089523
C25	H51	1.089373
C26	H54	1.084826

Total SCF energy

	Value	Units
Total Energy	-1554.00559652	Eh
Nuclear Repulsion	2797.75959777	Eh
Electronic Energy	-4351.76519430	Eh
One Electron Energy	-7687.29021938	Eh
Two Electron Energy	3335.52502508	Eh
Potential Energy	-3102.46454677	Eh
Kinetic Energy	1548.45895025	Eh
Virial Ratio	2.00358204
Dispersion correction	-0.037318705	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.00580	18.40434	0.39853
y	1.28104	-1.52683	-0.24578
z	2.64983	-3.22103	-0.57120
μ [Debye]			1.87734

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.00559652	Eh
Final Single Point Energy	-1554.04291523
Nuclear Repulsion	2797.75959777	Eh
Dispersion correction	-0.037318705	Eh

Report data

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