Pyrimidifen_CONF119_gas

Title:	Pyrimidifen_CONF119_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345906
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_CONF119_gas
Cl	2.697824	-2.802081	-0.787147
O	2.996803	1.778561	-0.458807
O	-4.690113	1.544846	0.376731
N	2.982572	-0.537180	1.166873
N	0.732656	-0.402778	1.654898
N	-0.874595	-1.741783	0.554981
C	-1.122505	2.304286	-0.358078
C	-0.524053	1.463510	-1.306341
C	0.865557	1.290117	-1.323579
C	-2.613072	2.503707	-0.277323
C	1.650409	1.970537	-0.389695
C	-0.307886	2.966322	0.550513
C	-3.304514	1.350793	0.434168
C	1.065283	2.812185	0.543264
C	-1.349257	0.708054	-2.311076
C	1.508480	0.392273	-2.342790
C	3.753806	1.768641	0.724568
C	3.278311	0.742644	1.757732
C	-5.417312	0.534652	1.022020
C	1.718849	-0.973490	0.971540
C	1.417433	-2.019507	0.079672
C	0.095810	-2.365768	-0.119923
C	-0.323305	-3.453123	-1.061648
C	-6.896509	0.806622	0.861275
C	-0.206662	-4.833436	-0.416148
C	-0.493923	-0.812215	1.409816
H	-3.051910	2.626193	-1.270138
H	-2.827940	3.429904	0.260412
H	-0.758794	3.626015	1.282263
H	-2.954642	1.309958	1.478023
H	-3.020481	0.390718	-0.023307
H	1.665658	3.356741	1.260612
H	-1.380391	-0.357320	-2.068378
H	-2.379372	1.052115	-2.354312
H	-0.937896	0.797476	-3.316926
H	2.514899	0.100778	-2.056068
H	0.933623	-0.520738	-2.493388
H	1.581753	0.888247	-3.314233
H	4.769555	1.532095	0.400104
H	3.803094	2.755828	1.201414
H	2.380983	1.080037	2.271407
H	4.060454	0.639732	2.515658
H	3.694281	-0.956140	0.591685
H	-5.157451	0.490949	2.090661
H	-5.168827	-0.451612	0.602414
H	0.272766	-3.421269	-1.975617
H	-1.360441	-3.263898	-1.338540
H	-7.182786	0.816398	-0.190223
H	-7.477572	0.031751	1.361142
H	-7.170536	1.767089	1.297227
H	-0.813246	-4.890529	0.487130
H	-0.551785	-5.607150	-1.101392
H	0.823539	-5.063397	-0.146918
H	-1.279342	-0.322983	1.974801

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	1.732974
O2	C11	1.361767
O2	C17	1.404823
O3	C13	1.400300
O3	C19	1.402037
N4	C20	1.351117
N4	H43	1.006429
N4	C18	1.440321
N5	C20	1.328633
N5	C26	1.316131
N6	C26	1.318996
N6	C22	1.336615
C7	C8	1.401518
C7	C10	1.506015
C7	C12	1.388320
C8	C15	1.503718
C8	C9	1.400492
C9	C11	1.396819
C9	C16	1.502752
C10	H28	1.092322
C10	H27	1.092366
C10	C13	1.521027
C11	C14	1.386058
C12	C14	1.381812
C12	H29	1.083499
C13	H30	1.101686
C13	H31	1.100773
C14	H32	1.082395
C15	H35	1.090389
C15	H33	1.093112
C15	H34	1.086915
C16	H36	1.086305
C16	H37	1.089371
C16	H38	1.093188
C17	C18	1.531729
C17	H40	1.097429
C17	H39	1.092235
C18	H42	1.093979
C18	H41	1.087609
C19	H44	1.100650
C19	H45	1.100241
C19	C24	1.512558
C20	C21	1.407278
C21	C22	1.380732
C22	C23	1.498280
C23	H46	1.091629
C23	C25	1.528247
C23	H47	1.090012
C24	H50	1.089790
C24	H48	1.089816
C24	H49	1.089920
C25	H53	1.089349
C25	H51	1.089548
C25	H52	1.089634
C26	H54	1.084177

Total SCF energy

	Value	Units
Total Energy	-1554.00867884	Eh
Nuclear Repulsion	2708.36342679	Eh
Electronic Energy	-4262.37210563	Eh
One Electron Energy	-7508.37932292	Eh
Two Electron Energy	3246.00721730	Eh
Potential Energy	-3102.47425404	Eh
Kinetic Energy	1548.46557521	Eh
Virial Ratio	2.00357974
Dispersion correction	-0.034467118	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.57984	29.51844	0.93860
y	5.24931	-5.55953	-0.31022
z	-1.13273	1.42710	0.29437
μ [Debye]			2.62171

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.00867884	Eh
Final Single Point Energy	-1554.04314595
Nuclear Repulsion	2708.36342679	Eh
Dispersion correction	-0.034467118	Eh

Report data

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