Pyrimidifen_CONF317_gas

Title:	Pyrimidifen_CONF317_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345864
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_CONF317_gas
Cl	1.215956	-1.888546	1.704588
O	2.855439	2.252268	-0.153389
O	-4.852046	1.438825	-0.056054
N	3.405225	-0.560610	0.122630
N	2.536900	-1.108140	-1.936776
N	0.445167	-2.187185	-2.159659
C	-1.113223	1.001314	-0.021490
C	-0.401630	1.249570	1.156526
C	0.941037	1.655273	1.104427
C	-2.553480	0.564572	-0.040065
C	1.555143	1.840281	-0.135040
C	-0.474841	1.213468	-1.238078
C	-3.495469	1.766294	0.061956
C	0.834715	1.641185	-1.305977
C	-1.031219	1.067406	2.509385
C	1.706516	1.871454	2.378424
C	3.750936	1.620574	-1.044199
C	4.365371	0.358115	-0.441490
C	-5.416057	0.837185	1.078870
C	2.434316	-1.143027	-0.610367
C	1.325808	-1.771609	-0.018680
C	0.321548	-2.256408	-0.832479
C	-0.931253	-2.857414	-0.264252
C	-6.899372	0.653488	0.846738
C	-1.989863	-3.192811	-1.299817
C	1.546764	-1.638976	-2.628048
H	-2.758531	-0.156216	0.755105
H	-2.760012	0.041553	-0.977026
H	-1.017373	1.037676	-2.159184
H	-3.268949	2.457085	-0.753476
H	-3.300201	2.311344	0.998380
H	1.286941	1.809546	-2.273759
H	-0.962555	1.978511	3.106279
H	-2.083858	0.802685	2.454540
H	-0.529786	0.279991	3.076261
H	1.251304	2.653004	2.989990
H	1.720791	0.966723	2.990955
H	2.734547	2.169492	2.193643
H	3.280774	1.378269	-1.997933
H	4.549495	2.336843	-1.248378
H	5.050233	0.624522	0.363894
H	4.954646	-0.140077	-1.214031
H	3.229881	-0.478851	1.109252
H	-5.249224	1.462125	1.969679
H	-4.956557	-0.138426	1.291263
H	-1.337714	-2.162516	0.476244
H	-0.661634	-3.752855	0.304613
H	-7.391340	1.609754	0.671792
H	-7.084781	0.013034	-0.015084
H	-7.361967	0.188726	1.717381
H	-2.869043	-3.609055	-0.808496
H	-2.300596	-2.307476	-1.852638
H	-1.630042	-3.918142	-2.026503
H	1.651986	-1.611765	-3.707579

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	1.730721
O2	C11	1.364126
O2	C17	1.412266
O3	C13	1.400523
O3	C19	1.402901
N4	C20	1.348762
N4	C18	1.443665
N4	H43	1.005412
N5	C20	1.330827
N5	C26	1.319096
N6	C26	1.316601
N6	C22	1.334721
C7	C12	1.390190
C7	C10	1.505134
C7	C8	1.398470
C8	C9	1.403590
C8	C15	1.503261
C9	C11	1.395576
C9	C16	1.501919
C10	C13	1.530323
C10	H28	1.092749
C10	H27	1.092647
C11	C14	1.389154
C12	C14	1.379307
C12	H29	1.083365
C13	H30	1.092444
C13	H31	1.100954
C14	H32	1.081414
C15	H34	1.086800
C15	H33	1.091380
C15	H35	1.092157
C16	H37	1.092674
C16	H36	1.091811
C16	H38	1.086194
C17	H39	1.090584
C17	H40	1.091983
C17	C18	1.527937
C18	H41	1.090253
C18	H42	1.091907
C19	C24	1.512565
C19	H44	1.100874
C19	H45	1.099121
C20	C21	1.404991
C21	C22	1.380521
C22	C23	1.501200
C23	C25	1.518401
C23	H46	1.093814
C23	H47	1.094585
C24	H48	1.089534
C24	H49	1.089631
C24	H50	1.089962
C25	H53	1.087956
C25	H52	1.089029
C25	H51	1.089777
C26	H54	1.084988

Total SCF energy

	Value	Units
Total Energy	-1554.00756399	Eh
Nuclear Repulsion	2737.15857425	Eh
Electronic Energy	-4291.16613823	Eh
One Electron Energy	-7565.73235929	Eh
Two Electron Energy	3274.56622106	Eh
Potential Energy	-3102.47750774	Eh
Kinetic Energy	1548.46994375	Eh
Virial Ratio	2.00357619
Dispersion correction	-0.035691042	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.13309	28.70296	0.56987
y	8.19834	-8.19070	0.00763
z	4.66372	-3.83493	0.82879
μ [Debye]			2.55663

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.00756399	Eh
Final Single Point Energy	-1554.04325503
Nuclear Repulsion	2737.15857425	Eh
Dispersion correction	-0.035691042	Eh

Report data

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