Pyrimidifen_CONF489_gas

Title:	Pyrimidifen_CONF489_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345824
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_CONF489_gas
Cl	-0.707093	-0.463245	-1.451000
O	3.126263	1.924825	0.526453
O	-3.335016	1.019891	0.046650
N	2.264458	-0.080874	-1.490796
N	2.757730	-2.136346	-0.579482
N	1.069288	-3.711105	-0.067802
C	-0.848815	1.470140	1.674019
C	-0.451006	2.546750	0.875631
C	0.891466	2.678267	0.483395
C	-2.257686	1.265469	2.169375
C	1.827040	1.723084	0.886775
C	0.109532	0.535855	2.050678
C	-3.122060	0.388364	1.276920
C	1.431561	0.647217	1.671487
C	-1.420991	3.596923	0.411567
C	1.310700	3.847900	-0.363686
C	3.919700	0.830898	0.121509
C	3.613822	0.395165	-1.305319
C	-4.088318	0.269783	-0.871388
C	1.845608	-1.266997	-1.009818
C	0.483020	-1.611055	-0.956621
C	0.128286	-2.854683	-0.473932
C	-1.308546	-3.281808	-0.378236
C	-5.575577	0.222544	-0.558599
C	-1.509223	-4.691245	0.150675
C	2.318537	-3.301293	-0.141959
H	-2.767443	2.214478	2.344857
H	-2.214538	0.775219	3.145824
H	-0.182941	-0.301577	2.673986
H	-4.068988	0.187732	1.798399
H	-2.627869	-0.584832	1.131684
H	2.143241	-0.095699	2.005974
H	-1.391071	3.705234	-0.673997
H	-2.449688	3.370665	0.668134
H	-1.175615	4.575278	0.831865
H	0.803353	3.843367	-1.331735
H	1.054788	4.795756	0.113376
H	2.380105	3.858480	-0.550399
H	4.954117	1.175853	0.173146
H	3.833697	-0.023981	0.796831
H	4.317306	-0.387131	-1.592297
H	3.761603	1.233514	-1.987333
H	1.553910	0.607690	-1.673156
H	-3.693181	-0.752886	-0.953239
H	-3.937402	0.743058	-1.844004
H	-1.770645	-3.178927	-1.364682
H	-1.838170	-2.562956	0.255465
H	-5.990338	1.227299	-0.477423
H	-6.106773	-0.296164	-1.357523
H	-5.791719	-0.308429	0.368862
H	-2.573098	-4.925390	0.184024
H	-1.019204	-5.429592	-0.481115
H	-1.104402	-4.805480	1.154331
H	3.077010	-3.998033	0.199204

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	1.725760
O2	C17	1.410744
O2	C11	1.363272
O3	C19	1.404607
O3	C13	1.399193
N4	C20	1.346723
N4	C18	1.442844
N4	H43	1.006108
N5	C20	1.331512
N5	C26	1.319628
N6	C22	1.335622
N6	C26	1.316840
C7	C8	1.398129
C7	C10	1.507377
C7	C12	1.390392
C8	C9	1.404769
C8	C15	1.503027
C9	C11	1.396563
C9	C16	1.503777
C10	H28	1.093462
C10	H27	1.091451
C10	C13	1.520833
C11	C14	1.389124
C12	C14	1.379836
C12	H29	1.084134
C13	H30	1.099485
C13	H31	1.101103
C14	H32	1.081801
C15	H34	1.084083
C15	H33	1.091364
C15	H35	1.092721
C16	H37	1.091563
C16	H36	1.092950
C16	H38	1.085634
C17	H39	1.091640
C17	H40	1.092829
C17	C18	1.522913
C18	H41	1.090520
C18	H42	1.090785
C19	C24	1.520529
C19	H45	1.092129
C19	H44	1.099402
C20	C21	1.406361
C21	C22	1.380375
C22	C23	1.502025
C23	C25	1.518727
C23	H46	1.094164
C23	H47	1.094909
C24	H48	1.090022
C24	H49	1.090645
C24	H50	1.090336
C25	H51	1.089847
C25	H53	1.088235
C25	H52	1.088317
C26	H54	1.084952

Total SCF energy

	Value	Units
Total Energy	-1554.00800543	Eh
Nuclear Repulsion	2740.95389152	Eh
Electronic Energy	-4294.96189694	Eh
One Electron Energy	-7573.72059440	Eh
Two Electron Energy	3278.75869746	Eh
Potential Energy	-3102.47599613	Eh
Kinetic Energy	1548.46799071	Eh
Virial Ratio	2.00357774
Dispersion correction	-0.033749169	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.52874	20.08805	-0.44069
y	5.44814	-5.21045	0.23769
z	5.28468	-5.56569	-0.28101
μ [Debye]			1.45943

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.00800543	Eh
Final Single Point Energy	-1554.0417546
Nuclear Repulsion	2740.95389152	Eh
Dispersion correction	-0.033749169	Eh

Report data

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