Pyrimidifen_CONF458_gas

Title:	Pyrimidifen_CONF458_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345834
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_CONF458_gas
Cl	0.527767	-0.689490	-2.387047
O	2.772764	1.818052	1.266052
O	-4.909731	1.105881	1.030540
N	3.094308	-0.124170	-0.931647
N	3.166521	-2.138614	0.170641
N	1.526902	-3.809582	-0.161764
C	-1.224783	0.894845	0.569581
C	-0.613169	1.973596	-0.077771
C	0.740358	2.263409	0.146502
C	-2.682029	0.557038	0.394798
C	1.474866	1.473078	1.033543
C	-0.460996	0.126685	1.440301
C	-3.570169	1.454666	1.242687
C	0.869670	0.405415	1.682899
C	-1.366746	2.837973	-1.050172
C	1.388066	3.413576	-0.572540
C	3.761171	0.809551	1.270596
C	4.174932	0.411418	-0.140009
C	-5.806492	1.846049	1.814170
C	2.548190	-1.329917	-0.685993
C	1.359005	-1.756542	-1.307948
C	0.875175	-3.015220	-1.019925
C	-0.404746	-3.542228	-1.590105
C	-7.217831	1.392260	1.515058
C	-1.607001	-3.057075	-0.781522
C	2.623126	-3.324583	0.378754
H	-2.852128	-0.479697	0.693925
H	-2.988984	0.622588	-0.651606
H	-0.921093	-0.713349	1.947249
H	-3.393537	2.511768	0.990148
H	-3.291994	1.341219	2.301551
H	1.422466	-0.209302	2.380786
H	-1.362118	3.885423	-0.741441
H	-0.912877	2.804003	-2.043157
H	-2.405776	2.542576	-1.165462
H	0.903738	4.360865	-0.325672
H	2.439298	3.516782	-0.320283
H	1.312506	3.302678	-1.657246
H	4.623754	1.229763	1.790882
H	3.449534	-0.077620	1.826337
H	4.980159	-0.321922	-0.075248
H	4.567509	1.279264	-0.671141
H	2.548589	0.521951	-1.474739
H	-5.706376	2.922553	1.608571
H	-5.587975	1.713003	2.884385
H	-0.355076	-4.630508	-1.563088
H	-0.514381	-3.242565	-2.633369
H	-7.348017	0.335003	1.744818
H	-7.929914	1.957672	2.116102
H	-7.466982	1.545595	0.465258
H	-1.687846	-1.970791	-0.805711
H	-2.532447	-3.471034	-1.180772
H	-1.522165	-3.367512	0.259866
H	3.144458	-3.969483	1.078558

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	1.730321
O2	C17	1.412106
O2	C11	1.362940
O3	C13	1.400387
O3	C19	1.402179
N4	C20	1.346260
N4	C18	1.442669
N4	H43	1.005102
N5	C26	1.321027
N5	C20	1.330468
N6	C26	1.314949
N6	C22	1.338731
C7	C10	1.506064
C7	C12	1.389818
C7	C8	1.398871
C8	C15	1.503526
C8	C9	1.402257
C9	C11	1.396770
C9	C16	1.503140
C10	H27	1.092351
C10	H28	1.092465
C10	C13	1.521001
C11	C14	1.388463
C12	H29	1.083671
C12	C14	1.381020
C13	H31	1.100656
C13	H30	1.101108
C14	H32	1.081900
C15	H33	1.092011
C15	H35	1.086340
C15	H34	1.092323
C16	H37	1.085990
C16	H36	1.092188
C16	H38	1.092975
C17	C18	1.522995
C17	H39	1.091478
C17	H40	1.092263
C18	H42	1.090585
C18	H41	1.091042
C19	H44	1.100525
C19	C24	1.512372
C19	H45	1.100369
C20	C21	1.408190
C21	C22	1.378883
C22	C23	1.497010
C23	H46	1.089748
C23	C25	1.527939
C23	H47	1.090971
C24	H49	1.089957
C24	H50	1.089802
C24	H48	1.089739
C25	H53	1.089980
C25	H51	1.089557
C25	H52	1.089593
C26	H54	1.085085

Total SCF energy

	Value	Units
Total Energy	-1554.01162247	Eh
Nuclear Repulsion	2664.52795297	Eh
Electronic Energy	-4218.53957544	Eh
One Electron Energy	-7420.47833863	Eh
Two Electron Energy	3201.93876319	Eh
Potential Energy	-3102.47942510	Eh
Kinetic Energy	1548.46780263	Eh
Virial Ratio	2.00358020
Dispersion correction	-0.032403179	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.41674	28.51086	0.09411
y	14.18551	-13.29964	0.88587
z	9.77651	-9.86380	-0.08729
μ [Debye]			2.27522

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.01162247	Eh
Final Single Point Energy	-1554.04402565
Nuclear Repulsion	2664.52795297	Eh
Dispersion correction	-0.032403179	Eh

Report data

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