Pyrimidifen_CONF463_gas

Title:	Pyrimidifen_CONF463_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345832
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_CONF463_gas
Cl	0.270644	-1.367411	-2.300264
O	3.206546	2.083222	0.458211
O	-4.323644	0.630768	-0.431026
N	2.865951	-0.529556	-1.046811
N	2.349155	-1.314234	1.058749
N	0.284921	-2.367924	1.525463
C	-0.935907	2.062241	0.108248
C	-0.312958	1.788296	1.331512
C	1.085933	1.780651	1.431439
C	-2.430393	2.039872	-0.075345
C	1.854366	2.055092	0.298071
C	-0.138152	2.329294	-0.996886
C	-2.934123	0.618886	-0.264364
C	1.240069	2.334834	-0.914975
C	-1.113885	1.470222	2.564455
C	1.751021	1.506080	2.749894
C	4.048043	1.604158	-0.559340
C	4.102605	0.082972	-0.632753
C	-4.864300	-0.646891	-0.631861
C	1.996861	-1.128801	-0.209942
C	0.740153	-1.587728	-0.648069
C	-0.094670	-2.217676	0.253759
C	-1.427160	-2.778126	-0.154797
C	-6.360977	-0.532690	-0.815214
C	-2.288442	-3.249577	1.003837
C	1.478857	-1.912906	1.846174
H	-2.697696	2.628063	-0.956072
H	-2.950087	2.503233	0.765916
H	-0.608286	2.549526	-1.947970
H	-2.645903	0.001224	0.601468
H	-2.433073	0.177110	-1.140356
H	1.818737	2.577635	-1.796354
H	-2.175806	1.665020	2.438907
H	-1.010333	0.417131	2.838563
H	-0.778993	2.055396	3.421568
H	2.796277	1.239129	2.630983
H	1.706491	2.382718	3.401606
H	1.263427	0.689491	3.281215
H	3.795612	2.022873	-1.540477
H	5.047128	1.971753	-0.316454
H	4.376213	-0.326855	0.337363
H	4.891721	-0.194184	-1.338613
H	2.534086	-0.331129	-1.975233
H	-4.638682	-1.302999	0.222797
H	-4.414436	-1.124354	-1.516373
H	-1.246710	-3.605696	-0.848911
H	-1.964489	-2.031840	-0.743578
H	-6.796052	-1.519088	-0.975467
H	-6.832928	-0.095060	0.064122
H	-6.605522	0.087610	-1.677088
H	-2.500301	-2.438899	1.700039
H	-3.238895	-3.627539	0.627053
H	-1.805627	-4.043577	1.569285
H	1.784551	-2.044375	2.878913

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	1.731683
O2	C11	1.361920
O2	C17	1.404646
O3	C13	1.399531
O3	C19	1.401805
N4	C20	1.347131
N4	C18	1.440815
N4	H43	1.005721
N5	C20	1.329689
N5	C26	1.317522
N6	C22	1.335625
N6	C26	1.317338
C7	C8	1.399816
C7	C10	1.505887
C7	C12	1.388903
C8	C9	1.402476
C8	C15	1.504262
C9	C11	1.396542
C9	C16	1.502017
C10	H28	1.092019
C10	H27	1.092291
C10	C13	1.519432
C11	C14	1.388199
C12	C14	1.380664
C12	H29	1.083554
C13	H30	1.101927
C13	H31	1.101626
C14	H32	1.081960
C15	H34	1.093096
C15	H33	1.086915
C15	H35	1.090515
C16	H38	1.089434
C16	H36	1.085340
C16	H37	1.093255
C17	H39	1.096209
C17	H40	1.091921
C17	C18	1.523934
C18	H42	1.094421
C18	H41	1.088092
C19	H45	1.101231
C19	C24	1.512185
C19	H44	1.100828
C20	C21	1.407794
C21	C22	1.380963
C22	C23	1.502182
C23	C25	1.518718
C23	H47	1.091938
C23	H46	1.095093
C24	H48	1.089932
C24	H49	1.089720
C24	H50	1.089679
C25	H51	1.089394
C25	H53	1.087786
C25	H52	1.090038
C26	H54	1.085027

Total SCF energy

	Value	Units
Total Energy	-1554.00927757	Eh
Nuclear Repulsion	2745.73452448	Eh
Electronic Energy	-4299.74380206	Eh
One Electron Energy	-7583.03120339	Eh
Two Electron Energy	3283.28740133	Eh
Potential Energy	-3102.47251149	Eh
Kinetic Energy	1548.46323392	Eh
Virial Ratio	2.00358164
Dispersion correction	-0.035429207	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.31631	23.94292	0.62660
y	1.87176	-2.06196	-0.19020
z	11.24393	-12.05038	-0.80646
μ [Debye]			2.64052

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.00927757	Eh
Final Single Point Energy	-1554.04470678
Nuclear Repulsion	2745.73452448	Eh
Dispersion correction	-0.035429207	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License