Pyrimidifen_CONF323_gas

Title:	Pyrimidifen_CONF323_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345863
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_CONF323_gas
Cl	-0.162521	-1.568236	0.952741
O	3.176268	2.056117	0.171484
O	-4.451982	0.834395	0.593310
N	2.670602	-0.856286	0.281937
N	2.539064	-1.483490	-1.924885
N	0.557332	-2.371500	-2.859349
C	-0.985415	2.108626	0.163375
C	-0.261472	2.354594	1.334982
C	1.140378	2.311081	1.328330
C	-2.490559	2.097013	0.117526
C	1.814716	2.033252	0.136428
C	-0.280658	1.829294	-1.001154
C	-3.052044	0.774996	0.617962
C	1.099422	1.795633	-1.030098
C	-0.952174	2.653982	2.636875
C	1.904518	2.570956	2.596723
C	3.913145	1.119037	-0.582852
C	3.964337	-0.246003	0.091680
C	-5.094460	-0.399327	0.772968
C	1.949153	-1.353879	-0.739884
C	0.603411	-1.742144	-0.588940
C	-0.070187	-2.240420	-1.684041
C	-1.495959	-2.695784	-1.629972
C	-4.959791	-0.979707	2.172007
C	-1.599332	-4.149438	-1.171101
C	1.815247	-1.991169	-2.906516
H	-2.824874	2.253875	-0.910335
H	-2.918064	2.916455	0.699599
H	-0.826346	1.638840	-1.917715
H	-2.669496	0.568598	1.627305
H	-2.680607	-0.038214	-0.023709
H	1.601592	1.591482	-1.966126
H	-2.024574	2.790498	2.525911
H	-0.805887	1.847243	3.359316
H	-0.558624	3.561273	3.097930
H	1.791620	3.607353	2.923346
H	1.545166	1.945183	3.415903
H	2.968566	2.388418	2.479749
H	3.542389	1.016777	-1.605147
H	4.927083	1.517660	-0.649516
H	4.427135	-0.154599	1.075025
H	4.594353	-0.906909	-0.504755
H	2.168657	-0.623152	1.121511
H	-4.732698	-1.133656	0.036867
H	-6.149045	-0.223263	0.551403
H	-1.910052	-2.597552	-2.633348
H	-2.081449	-2.055214	-0.968686
H	-3.933439	-1.262657	2.408247
H	-5.298496	-0.268164	2.925390
H	-5.570912	-1.878612	2.260995
H	-2.638039	-4.478621	-1.174128
H	-1.038165	-4.804985	-1.836150
H	-1.211452	-4.278103	-0.161036
H	2.318163	-2.098075	-3.861872

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	1.730224
O2	C17	1.410719
O2	C11	1.362195
O3	C13	1.401414
O3	C19	1.402542
N4	C18	1.443050
N4	H43	1.005577
N4	C20	1.346182
N5	C20	1.330046
N5	C26	1.321079
N6	C22	1.338772
N6	C26	1.315001
C7	C12	1.389545
C7	C10	1.505887
C7	C8	1.399020
C8	C9	1.402541
C8	C15	1.503871
C9	C16	1.503418
C9	C11	1.397337
C10	C13	1.520997
C10	H27	1.092186
C10	H28	1.092270
C11	C14	1.388845
C12	C14	1.380794
C12	H29	1.083574
C13	H30	1.098962
C13	H31	1.100462
C14	H32	1.081666
C15	H35	1.091160
C15	H34	1.092771
C15	H33	1.086734
C16	H36	1.092496
C16	H38	1.085910
C16	H37	1.091687
C17	H39	1.092247
C17	H40	1.091519
C17	C18	1.523466
C18	H41	1.090644
C18	H42	1.090620
C19	H45	1.091897
C19	C24	1.520621
C19	H44	1.100889
C20	C21	1.408742
C21	C22	1.378862
C22	C23	1.497700
C23	C25	1.527861
C23	H46	1.089902
C23	H47	1.091067
C24	H48	1.090536
C24	H50	1.090604
C24	H49	1.090230
C25	H53	1.089604
C25	H52	1.089468
C25	H51	1.089625
C26	H54	1.084923

Total SCF energy

	Value	Units
Total Energy	-1554.00965402	Eh
Nuclear Repulsion	2708.89354085	Eh
Electronic Energy	-4262.90319486	Eh
One Electron Energy	-7508.98694580	Eh
Two Electron Energy	3246.08375093	Eh
Potential Energy	-3102.47524642	Eh
Kinetic Energy	1548.46559240	Eh
Virial Ratio	2.00358036
Dispersion correction	-0.033083195	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.38681	18.73054	0.34373
y	3.19067	-3.50459	-0.31392
z	10.04776	-9.28393	0.76382
μ [Debye]			2.27363

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.00965402	Eh
Final Single Point Energy	-1554.04273721
Nuclear Repulsion	2708.89354085	Eh
Dispersion correction	-0.033083195	Eh

Report data

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