Pyrimidifen_CONF103_gas

Title:	Pyrimidifen_CONF103_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345908
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_CONF103_gas
Cl	0.718464	0.307420	-2.576710
O	3.049471	1.263251	1.656826
O	-3.350755	-0.242112	0.862722
N	2.888552	-0.467804	-0.670108
N	1.697551	-2.130819	0.371190
N	-0.535121	-2.625109	-0.220120
C	-0.996849	1.715682	0.798719
C	-0.030436	2.470825	0.118960
C	1.331826	2.312178	0.399536
C	-2.457704	1.933432	0.486770
C	1.718544	1.391404	1.377278
C	-0.575758	0.808953	1.760446
C	-3.451182	1.095379	1.264147
C	0.764585	0.654962	2.061051
C	-0.484334	3.441358	-0.935898
C	2.374779	3.099333	-0.347041
C	3.595496	-0.038276	1.685918
C	3.961719	-0.539482	0.292140
C	-4.133946	-1.129002	1.617969
C	1.746769	-1.172161	-0.547853
C	0.623231	-0.927769	-1.364115
C	-0.518001	-1.676917	-1.166888
C	-1.782395	-1.496204	-1.950790
C	-4.039155	-2.511786	1.012292
C	-2.354366	-2.814919	-2.457496
C	0.562182	-2.796419	0.479988
H	-2.640962	1.776121	-0.581554
H	-2.710349	2.983680	0.669466
H	-1.289111	0.198067	2.294506
H	-4.465412	1.478550	1.076444
H	-3.276331	1.201839	2.345818
H	1.056678	-0.047803	2.829952
H	-1.155699	4.197540	-0.522976
H	0.338072	3.970494	-1.407945
H	-1.033897	2.931762	-1.730134
H	3.379212	2.858892	-0.010485
H	2.325308	2.908849	-1.421932
H	2.243981	4.173901	-0.210019
H	4.504903	0.016602	2.287995
H	2.927970	-0.753855	2.168540
H	4.318977	-1.567858	0.378927
H	4.782579	0.053937	-0.111563
H	2.862343	0.337620	-1.270116
H	-5.182834	-0.797243	1.642434
H	-3.788481	-1.147876	2.662640
H	-1.625186	-0.814139	-2.784688
H	-2.501312	-1.014619	-1.283783
H	-4.582446	-3.228186	1.628844
H	-4.474404	-2.533769	0.012739
H	-3.001427	-2.836726	0.934696
H	-1.671737	-3.303753	-3.152874
H	-2.545428	-3.502346	-1.636304
H	-3.293719	-2.640251	-2.982045
H	0.538642	-3.574607	1.236013

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	1.733536
O2	C11	1.365993
O2	C17	1.411723
O3	C13	1.400039
O3	C19	1.403695
N4	C18	1.443172
N4	C20	1.347120
N4	H43	1.004691
N5	C20	1.328942
N5	C26	1.320577
N6	C22	1.340049
N6	C26	1.312849
C7	C10	1.509578
C7	C12	1.387225
C7	C8	1.402237
C8	C9	1.399875
C8	C15	1.503557
C9	C11	1.397625
C9	C16	1.504906
C10	H28	1.095549
C10	H27	1.095284
C10	C13	1.514479
C11	C14	1.385615
C12	H29	1.080405
C12	C14	1.382243
C13	H31	1.100872
C13	H30	1.100325
C14	H32	1.081853
C15	H34	1.085894
C15	H33	1.092267
C15	H35	1.092025
C16	H36	1.086263
C16	H37	1.092759
C16	H38	1.091137
C17	H40	1.091132
C17	H39	1.092030
C17	C18	1.525760
C18	H41	1.092118
C18	H42	1.090382
C19	C24	1.512588
C19	H45	1.100473
C19	H44	1.100377
C20	C21	1.410088
C21	C22	1.379323
C22	C23	1.498617
C23	H46	1.088721
C23	C25	1.524110
C23	H47	1.092549
C24	H50	1.090177
C24	H49	1.090427
C24	H48	1.090197
C25	H51	1.090180
C25	H53	1.089975
C25	H52	1.087850
C26	H54	1.085221

Total SCF energy

	Value	Units
Total Energy	-1554.00865957	Eh
Nuclear Repulsion	2801.90142422	Eh
Electronic Energy	-4355.91008379	Eh
One Electron Energy	-7696.03063757	Eh
Two Electron Energy	3340.12055378	Eh
Potential Energy	-3102.47702296	Eh
Kinetic Energy	1548.46836340	Eh
Virial Ratio	2.00357792
Dispersion correction	-0.036971712	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.16737	20.13364	-0.03374
y	0.73128	-0.29484	0.43644
z	6.37624	-6.35897	0.01728
μ [Debye]			1.11352

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.00865957	Eh
Final Single Point Energy	-1554.04563128
Nuclear Repulsion	2801.90142422	Eh
Dispersion correction	-0.036971712	Eh

Report data

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