Pyrimidifen_CONF149_gas

Title:	Pyrimidifen_CONF149_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345898
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_CONF149_gas
Cl	1.012166	-0.682656	-2.560115
O	2.875607	1.919354	1.101063
O	-4.855724	1.419753	0.719877
N	3.301951	-0.345523	-0.641427
N	2.530718	-1.884447	0.882767
N	0.429900	-2.940985	0.639054
C	-1.125918	0.933779	0.514122
C	-0.445353	1.735465	-0.408125
C	0.907827	2.051392	-0.210929
C	-2.576262	0.559396	0.364059
C	1.564233	1.583555	0.928144
C	-0.445439	0.500992	1.646821
C	-3.488342	1.671499	0.888152
C	0.877224	0.825941	1.867683
C	-1.118858	2.261877	-1.644567
C	1.639056	2.873612	-1.232669
C	3.783178	0.902062	1.468942
C	4.321294	0.145745	0.255769
C	-5.395878	0.475323	1.608051
C	2.357284	-1.228246	-0.260238
C	1.201972	-1.467265	-1.027791
C	0.233038	-2.307919	-0.523211
C	-1.055279	-2.582758	-1.234372
C	-6.899104	0.451081	1.439615
C	-0.904091	-3.713367	-2.250610
C	1.567328	-2.706596	1.256308
H	-2.756028	-0.364660	0.919411
H	-2.834844	0.338526	-0.673880
H	-0.964539	-0.110194	2.375398
H	-3.276545	2.597590	0.347753
H	-3.246155	1.862070	1.944552
H	1.366026	0.481479	2.769018
H	-1.077608	3.352049	-1.685966
H	-0.629572	1.893927	-2.548628
H	-2.166164	1.980164	-1.711780
H	2.679193	3.032775	-0.962932
H	1.611704	2.398675	-2.216597
H	1.184455	3.858950	-1.353010
H	4.617866	1.392172	1.974368
H	3.344782	0.196107	2.175349
H	4.939511	-0.680914	0.611790
H	4.965202	0.798456	-0.334037
H	3.080841	0.231568	-1.434212
H	-5.138530	0.732162	2.646670
H	-4.990616	-0.529538	1.425405
H	-1.417371	-1.680262	-1.729184
H	-1.791820	-2.861387	-0.480607
H	-7.335287	1.424764	1.661526
H	-7.175447	0.179061	0.421046
H	-7.342576	-0.280651	2.114947
H	-0.561850	-4.626814	-1.765110
H	-1.858572	-3.926373	-2.731368
H	-0.188569	-3.455734	-3.030879
H	1.733206	-3.240997	2.185961

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	1.731951
O2	C11	1.364684
O2	C17	1.412056
O3	C19	1.404481
O3	C13	1.400509
N4	H43	1.005202
N4	C18	1.444079
N4	C20	1.347925
N5	C26	1.320448
N5	C20	1.329338
N6	C26	1.315174
N6	C22	1.338053
C7	C8	1.398717
C7	C12	1.390454
C7	C10	1.505383
C8	C9	1.403493
C8	C15	1.503166
C9	C11	1.395431
C9	C16	1.501564
C10	C13	1.530796
C10	H27	1.092983
C10	H28	1.092230
C11	C14	1.388774
C12	H29	1.083438
C12	C14	1.379786
C13	H31	1.100433
C13	H30	1.092947
C14	H32	1.081659
C15	H33	1.091737
C15	H34	1.091840
C15	H35	1.086614
C16	H36	1.086267
C16	H37	1.092899
C16	H38	1.091804
C17	H39	1.091956
C17	C18	1.527538
C17	H40	1.090676
C18	H41	1.091929
C18	H42	1.090193
C19	H44	1.100420
C19	H45	1.098791
C19	C24	1.512827
C20	C21	1.407485
C21	C22	1.378453
C22	C23	1.497013
C23	H47	1.090086
C23	C25	1.527702
C23	H46	1.091077
C24	H49	1.089882
C24	H50	1.090033
C24	H48	1.089752
C25	H51	1.089598
C25	H52	1.089740
C25	H53	1.089572
C26	H54	1.085060

Total SCF energy

	Value	Units
Total Energy	-1554.00799128	Eh
Nuclear Repulsion	2726.92810209	Eh
Electronic Energy	-4280.93609337	Eh
One Electron Energy	-7545.27409925	Eh
Two Electron Energy	3264.33800588	Eh
Potential Energy	-3102.47766910	Eh
Kinetic Energy	1548.46967781	Eh
Virial Ratio	2.00357664
Dispersion correction	-0.035023292	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.44665	26.00021	0.55356
y	5.79044	-5.68815	0.10228
z	4.78877	-4.92998	-0.14121
μ [Debye]			1.47518

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.00799128	Eh
Final Single Point Energy	-1554.04301457
Nuclear Repulsion	2726.92810209	Eh
Dispersion correction	-0.035023292	Eh

Report data

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