Pyrimidifen_CONF281_gas

Title:	Pyrimidifen_CONF281_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345871
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_CONF281_gas
Cl	3.132414	-2.521485	1.493975
O	2.540207	1.990535	0.462177
O	-5.108952	2.068171	-0.737027
N	3.345988	-0.474514	-0.696632
N	1.259692	-0.900869	-1.582345
N	-0.240240	-2.429040	-0.582455
C	-1.448249	1.436676	-0.545610
C	-0.929881	0.921424	0.649471
C	0.420078	1.106729	0.972549
C	-2.884632	1.247395	-0.957859
C	1.234801	1.839232	0.105686
C	-0.611860	2.174294	-1.372239
C	-3.788483	2.299190	-0.333618
C	0.715746	2.387659	-1.056441
C	-1.791533	0.125008	1.590666
C	0.990608	0.528091	2.235943
C	3.528886	1.987910	-0.536225
C	3.504605	0.749971	-1.437196
C	-6.020400	2.998641	-0.218920
C	2.181435	-1.159430	-0.661372
C	1.920922	-2.140446	0.313709
C	0.679263	-2.743300	0.335097
C	0.298018	-3.778949	1.348704
C	-7.410959	2.651924	-0.701562
C	0.771852	-5.170967	0.934183
C	0.110468	-1.537384	-1.488714
H	-3.246857	0.250797	-0.697867
H	-2.962125	1.321972	-2.045020
H	-1.006506	2.586108	-2.293693
H	-3.447231	3.299773	-0.640981
H	-3.699984	2.269397	0.763778
H	1.335793	2.970338	-1.725606
H	-1.637768	0.425800	2.626928
H	-2.852716	0.232336	1.383205
H	-1.561088	-0.941239	1.523430
H	0.584457	-0.460681	2.443785
H	2.071760	0.433672	2.190273
H	0.759355	1.157854	3.098875
H	3.491127	2.884822	-1.167579
H	4.473120	2.035935	0.010697
H	4.439213	0.730450	-2.005564
H	2.693753	0.798550	-2.160504
H	3.997028	-0.654559	0.049402
H	-5.756594	4.019480	-0.534282
H	-5.994110	2.997968	0.881430
H	-0.788968	-3.771623	1.431030
H	0.704537	-3.526151	2.329525
H	-7.705350	1.656107	-0.371207
H	-8.134711	3.365282	-0.307552
H	-7.468583	2.679901	-1.789349
H	0.450193	-5.917732	1.659774
H	0.358898	-5.445957	-0.035800
H	1.858253	-5.219586	0.866055
H	-0.630468	-1.294450	-2.242265

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	1.733762
O2	C17	1.405098
O2	C11	1.361640
O3	C13	1.399910
O3	C19	1.401766
N4	C20	1.351494
N4	H43	1.006398
N4	C18	1.439777
N5	C20	1.328403
N5	C26	1.317055
N6	C26	1.318845
N6	C22	1.336468
C7	C12	1.388144
C7	C8	1.400860
C7	C10	1.506311
C8	C15	1.504184
C8	C9	1.400395
C9	C16	1.502162
C9	C11	1.397063
C10	H28	1.092468
C10	H27	1.091792
C10	C13	1.520821
C11	C14	1.385904
C12	H29	1.083704
C12	C14	1.381228
C13	H31	1.101362
C13	H30	1.100950
C14	H32	1.082476
C15	H35	1.092936
C15	H34	1.086586
C15	H33	1.089935
C16	H38	1.093038
C16	H37	1.086228
C16	H36	1.088957
C17	H40	1.092249
C17	H39	1.097490
C17	C18	1.531284
C18	H41	1.094036
C18	H42	1.087665
C19	H44	1.100527
C19	H45	1.100664
C19	C24	1.512220
C20	C21	1.407495
C21	C22	1.380437
C22	C23	1.498438
C23	H46	1.090124
C23	C25	1.527763
C23	H47	1.091409
C24	H50	1.089671
C24	H48	1.089703
C24	H49	1.089927
C25	H52	1.089503
C25	H53	1.089620
C25	H51	1.089773
C26	H54	1.084363

Total SCF energy

	Value	Units
Total Energy	-1554.00809251	Eh
Nuclear Repulsion	2664.35839706	Eh
Electronic Energy	-4218.36648957	Eh
One Electron Energy	-7420.47767727	Eh
Two Electron Energy	3202.11118770	Eh
Potential Energy	-3102.48062768	Eh
Kinetic Energy	1548.47253517	Eh
Virial Ratio	2.00357485
Dispersion correction	-0.033439790	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.97624	32.79222	0.81598
y	11.60295	-11.11688	0.48607
z	0.89251	-0.67904	0.21347
μ [Debye]			2.47439

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.00809251	Eh
Final Single Point Energy	-1554.0415323
Nuclear Repulsion	2664.35839706	Eh
Dispersion correction	-0.033439790	Eh

Report data

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