Pyrimidifen_CONF395_gas

Title:	Pyrimidifen_CONF395_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345847
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_CONF395_gas
Cl	-0.024016	-1.552338	1.081852
O	3.193228	2.150124	0.052054
O	-4.401569	0.713964	0.596278
N	2.763903	-0.766042	0.298949
N	2.587031	-1.474420	-1.879854
N	0.619083	-2.484653	-2.714485
C	-0.965914	2.073269	0.158086
C	-0.219741	2.286543	1.321950
C	1.182139	2.286627	1.278140
C	-2.471444	2.035520	0.146572
C	1.832126	2.081703	0.059080
C	-0.284208	1.860575	-1.034202
C	-3.002059	0.681986	0.591060
C	1.095092	1.867155	-1.098045
C	-0.883681	2.497521	2.654444
C	1.971885	2.505655	2.538348
C	3.929670	1.198149	-0.684564
C	4.036284	-0.132596	0.048569
C	-4.980689	-0.513985	0.945835
C	2.029081	-1.323102	-0.681801
C	0.705038	-1.757436	-0.474266
C	0.023592	-2.335021	-1.524844
C	-1.373556	-2.860445	-1.401262
C	-6.486334	-0.371197	0.944066
C	-1.385883	-4.283482	-0.844472
C	1.855698	-2.049065	-2.817874
H	-2.831520	2.237642	-0.864611
H	-2.897577	2.818198	0.778132
H	-0.848942	1.695426	-1.944102
H	-2.609012	0.428389	1.587597
H	-2.624683	-0.093991	-0.092190
H	1.582077	1.717992	-2.052478
H	-1.963659	2.591645	2.580260
H	-0.680913	1.665541	3.333256
H	-0.514939	3.399168	3.146125
H	1.821951	3.513098	2.932917
H	1.666880	1.814676	3.327120
H	3.039197	2.382078	2.380095
H	3.523402	1.036850	-1.685734
H	4.929857	1.617829	-0.806756
H	4.521450	0.014569	1.014218
H	4.668133	-0.803564	-0.534771
H	2.281509	-0.519522	1.145883
H	-4.635612	-0.839077	1.939074
H	-4.675892	-1.301771	0.239698
H	-1.817936	-2.850123	-2.396286
H	-1.975576	-2.209295	-0.765425
H	-6.852601	-0.078899	-0.039766
H	-6.954931	-1.318374	1.210797
H	-6.810425	0.379610	1.664351
H	-0.966201	-4.321984	0.160261
H	-2.404801	-4.666415	-0.795214
H	-0.806750	-4.952726	-1.479839
H	2.331396	-2.166814	-3.785843

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	1.730632
O2	C17	1.411102
O2	C11	1.362839
O3	C13	1.399885
O3	C19	1.401938
N4	C18	1.443225
N4	H43	1.005372
N4	C20	1.346161
N5	C20	1.330239
N5	C26	1.320964
N6	C22	1.338748
N6	C26	1.315159
C7	C12	1.389789
C7	C10	1.506047
C7	C8	1.398871
C8	C9	1.402564
C8	C15	1.503618
C9	C16	1.503262
C9	C11	1.396633
C10	H28	1.092265
C10	H27	1.092245
C10	C13	1.520255
C11	C14	1.388592
C12	C14	1.380792
C12	H29	1.083567
C13	H30	1.100856
C13	H31	1.100629
C14	H32	1.081825
C15	H35	1.091187
C15	H34	1.092745
C15	H33	1.086607
C16	H36	1.092294
C16	H38	1.086034
C16	H37	1.092081
C17	H39	1.092434
C17	H40	1.091529
C17	C18	1.523067
C18	H42	1.090741
C18	H41	1.090652
C19	H45	1.100971
C19	C24	1.512402
C19	H44	1.100585
C20	C21	1.408832
C21	C22	1.379017
C22	C23	1.497787
C23	C25	1.528137
C23	H46	1.089795
C23	H47	1.091198
C24	H48	1.089732
C24	H49	1.089896
C24	H50	1.089751
C25	H53	1.089483
C25	H52	1.089614
C25	H51	1.089543
C26	H54	1.084950

Total SCF energy

	Value	Units
Total Energy	-1554.01181361	Eh
Nuclear Repulsion	2694.69545248	Eh
Electronic Energy	-4248.70726609	Eh
One Electron Energy	-7480.61420963	Eh
Two Electron Energy	3231.90694354	Eh
Potential Energy	-3102.47697719	Eh
Kinetic Energy	1548.46516358	Eh
Virial Ratio	2.00358203
Dispersion correction	-0.032517891	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.06747	21.40275	0.33528
y	3.55704	-3.80243	-0.24539
z	8.07779	-7.31249	0.76531
μ [Debye]			2.21344

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.01181361	Eh
Final Single Point Energy	-1554.0443315
Nuclear Repulsion	2694.69545248	Eh
Dispersion correction	-0.032517891	Eh

Report data

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