Pyrimidifen_CONF129_gas

Title:	Pyrimidifen_CONF129_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345904
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_CONF129_gas
Cl	0.634388	-1.525880	-2.377876
O	2.297913	2.242330	0.214847
O	-4.132251	1.734371	0.728364
N	3.005911	-0.275404	-1.023365
N	2.801628	-1.486588	0.923553
N	0.978257	-2.945552	1.294403
C	-1.415461	0.402857	0.594108
C	-1.063219	1.056877	-0.591609
C	0.201540	1.652849	-0.720136
C	-2.743058	-0.277752	0.802247
C	1.087539	1.627662	0.358232
C	-0.510086	0.401511	1.648901
C	-3.791861	0.601938	1.482413
C	0.720222	1.018125	1.550753
C	-2.004165	1.106860	-1.763772
C	0.603144	2.297251	-2.017287
C	3.454980	1.545848	0.628194
C	3.990807	0.616603	-0.459271
C	-3.521409	2.937901	1.134822
C	2.344090	-1.193588	-0.291305
C	1.191542	-1.838781	-0.770039
C	0.505712	-2.690505	0.072109
C	-0.782556	-3.339237	-0.343323
C	-3.935908	4.035892	0.181617
C	-1.455760	-4.149009	0.750408
C	2.101232	-2.348456	1.635364
H	-2.594761	-1.155708	1.438868
H	-3.148161	-0.660529	-0.136213
H	-0.773716	-0.097218	2.574488
H	-3.437824	0.881456	2.484064
H	-4.703797	0.012686	1.624230
H	1.389162	1.010506	2.400726
H	-3.040981	0.984231	-1.467510
H	-1.940916	2.059976	-2.287712
H	-1.763995	0.327915	-2.492317
H	0.428197	1.628815	-2.862154
H	0.027460	3.205290	-2.210194
H	1.651226	2.584357	-2.022524
H	4.213781	2.299460	0.848685
H	3.287158	0.976119	1.543148
H	4.822074	0.044297	-0.042011
H	4.388624	1.202692	-1.288156
H	2.557638	0.023961	-1.871916
H	-2.429215	2.848955	1.147183
H	-3.832626	3.194272	2.158131
H	-0.590222	-3.970097	-1.216705
H	-1.458664	-2.557252	-0.701577
H	-3.500188	4.985003	0.493611
H	-3.593784	3.827047	-0.832168
H	-5.019366	4.152714	0.158254
H	-2.384665	-4.577602	0.374561
H	-0.822457	-4.962151	1.099189
H	-1.693425	-3.531300	1.615395
H	2.494938	-2.585295	2.618347

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	1.730164
O2	C17	1.412355
O2	C11	1.365057
O3	C13	1.402448
O3	C19	1.409546
N4	H43	1.005289
N4	C18	1.443571
N4	C20	1.347954
N5	C26	1.319108
N5	C20	1.330816
N6	C26	1.316758
N6	C22	1.335047
C7	C10	1.506341
C7	C8	1.399193
C7	C12	1.390070
C8	C15	1.503943
C8	C9	1.404036
C9	C16	1.503044
C9	C11	1.395889
C10	C13	1.528551
C10	H27	1.094571
C10	H28	1.091482
C11	C14	1.388727
C12	C14	1.379675
C12	H29	1.083948
C13	H30	1.098534
C13	H31	1.094969
C14	H32	1.081662
C15	H34	1.089469
C15	H33	1.085263
C15	H35	1.093259
C16	H38	1.086707
C16	H37	1.092319
C16	H36	1.091427
C17	H40	1.090824
C17	H39	1.091937
C17	C18	1.527477
C18	H41	1.092083
C18	H42	1.090325
C19	C24	1.511950
C19	H45	1.099883
C19	H44	1.095880
C20	C21	1.404930
C21	C22	1.380221
C22	C23	1.501023
C23	H46	1.094428
C23	C25	1.518283
C23	H47	1.094061
C24	H48	1.089956
C24	H49	1.090149
C24	H50	1.089988
C25	H53	1.089152
C25	H52	1.088081
C25	H51	1.089870
C26	H54	1.085059

Total SCF energy

	Value	Units
Total Energy	-1554.00595033	Eh
Nuclear Repulsion	2787.26963835	Eh
Electronic Energy	-4341.27558868	Eh
One Electron Energy	-7666.22299331	Eh
Two Electron Energy	3324.94740463	Eh
Potential Energy	-3102.47962795	Eh
Kinetic Energy	1548.47367762	Eh
Virial Ratio	2.00357273
Dispersion correction	-0.037637808	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.39380	21.83984	0.44604
y	13.65048	-13.33739	0.31308
z	6.34202	-6.52441	-0.18239
μ [Debye]			1.46067

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.00595033	Eh
Final Single Point Energy	-1554.04358814
Nuclear Repulsion	2787.26963835	Eh
Dispersion correction	-0.037637808	Eh

Report data

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