Pyrimidifen_CONF43_gas

Title:	Pyrimidifen_CONF43_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345840
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_CONF43_gas
Cl	1.451429	-1.793390	2.177254
O	2.317537	2.173734	-0.930910
O	-4.037904	1.750139	0.493074
N	3.357336	-0.398743	0.318959
N	2.384308	-1.195711	-1.613301
N	0.407293	-2.490274	-1.577965
C	-1.240547	0.694422	0.631441
C	-1.036450	0.767611	-0.751481
C	0.177791	1.253597	-1.260043
C	-2.478348	0.114945	1.268134
C	1.164490	1.702536	-0.378193
C	-0.247693	1.172952	1.475519
C	-3.525202	1.150930	1.646192
C	0.938981	1.685865	0.991029
C	-2.080819	0.292912	-1.724604
C	0.415153	1.308587	-2.742914
C	3.546294	2.016378	-0.265887
C	4.126306	0.608748	-0.369951
C	-4.989373	2.746323	0.751632
C	2.391975	-1.124640	-0.287158
C	1.405615	-1.811069	0.445933
C	0.398696	-2.456728	-0.240533
C	-0.726095	-3.170079	0.443236
C	-5.490425	3.305467	-0.561131
C	-0.345746	-4.605949	0.799665
C	1.406397	-1.877242	-2.176916
H	-2.187731	-0.396284	2.190542
H	-2.935250	-0.651874	0.640380
H	-0.397318	1.131006	2.548315
H	-3.069952	1.901934	2.310297
H	-4.328102	0.664447	2.222613
H	1.675858	2.056496	1.690959
H	-1.810464	-0.680594	-2.143063
H	-3.062796	0.207157	-1.271863
H	-2.185322	0.985196	-2.559836
H	-0.049928	2.194586	-3.183060
H	1.473485	1.342009	-2.984001
H	-0.009695	0.442222	-3.247500
H	4.236676	2.705993	-0.756099
H	3.493870	2.329200	0.783162
H	5.136988	0.627772	0.046917
H	4.211605	0.316549	-1.414419
H	3.265875	-0.294447	1.315681
H	-4.552153	3.550977	1.361277
H	-5.831578	2.338563	1.331615
H	-1.574040	-3.173515	-0.241880
H	-1.030886	-2.630424	1.340764
H	-5.963295	2.530800	-1.164604
H	-6.227518	4.087522	-0.378946
H	-4.674672	3.737550	-1.140167
H	-0.056667	-5.162323	-0.091236
H	0.486729	-4.634542	1.502056
H	-1.187533	-5.122938	1.259420
H	1.426447	-1.928759	-3.260456

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	1.732017
O2	C11	1.362733
O2	C17	1.406009
O3	C19	1.401616
O3	C13	1.396995
N4	C18	1.442550
N4	C20	1.351379
N4	H43	1.006329
N5	C20	1.328068
N5	C26	1.318505
N6	C26	1.316343
N6	C22	1.337880
C7	C8	1.399816
C7	C10	1.507754
C7	C12	1.388243
C8	C15	1.504332
C8	C9	1.403281
C9	C11	1.397419
C9	C16	1.502754
C10	H28	1.091259
C10	H27	1.093915
C10	C13	1.520558
C11	C14	1.387768
C12	H29	1.083992
C12	C14	1.380582
C13	H30	1.101043
C13	H31	1.101624
C14	H32	1.081784
C15	H34	1.084715
C15	H33	1.093578
C15	H35	1.089858
C16	H37	1.085959
C16	H36	1.093171
C16	H38	1.088894
C17	C18	1.525997
C17	H40	1.095951
C17	H39	1.092018
C18	H41	1.093444
C18	H42	1.087920
C19	H45	1.100890
C19	H44	1.100135
C19	C24	1.512297
C20	C21	1.407662
C21	C22	1.379129
C22	C23	1.497186
C23	H46	1.090141
C23	H47	1.090725
C23	C25	1.527557
C24	H50	1.089693
C24	H49	1.090003
C24	H48	1.089906
C25	H51	1.089414
C25	H53	1.089614
C25	H52	1.089580
C26	H54	1.084949

Total SCF energy

	Value	Units
Total Energy	-1554.00683623	Eh
Nuclear Repulsion	2754.07529792	Eh
Electronic Energy	-4308.08213415	Eh
One Electron Energy	-7600.33067141	Eh
Two Electron Energy	3292.24853726	Eh
Potential Energy	-3102.47865450	Eh
Kinetic Energy	1548.47181827	Eh
Virial Ratio	2.00357450
Dispersion correction	-0.035799712	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.72359	26.94345	0.21987
y	10.66575	-10.19830	0.46744
z	-5.96382	6.99643	1.03261
μ [Debye]			2.93479

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.00683623	Eh
Final Single Point Energy	-1554.04263595
Nuclear Repulsion	2754.07529792	Eh
Dispersion correction	-0.035799712	Eh

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