Pyrimidifen_CONF137_water

Title:	Pyrimidifen_CONF137_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345671
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_CONF137_water
Cl	-0.004581	-1.120357	-2.290770
O	3.201905	1.697718	0.376670
O	-4.483920	0.908689	-0.105804
N	2.848952	-0.514422	-1.550095
N	2.745871	-1.534017	0.517603
N	0.749755	-2.499663	1.343698
C	-0.952056	1.999856	0.338467
C	-0.263339	1.593959	1.489830
C	1.136853	1.488411	1.481337
C	-2.452239	2.109020	0.265790
C	1.844137	1.788259	0.309917
C	-0.216524	2.285129	-0.804673
C	-3.086494	0.755504	-0.005825
C	1.161558	2.186007	-0.833790
C	-0.992899	1.251495	2.758559
C	1.856791	1.080741	2.736487
C	3.982258	1.573927	-0.800634
C	4.112278	0.133043	-1.271495
C	-5.146494	-0.297462	-0.426156
C	2.140253	-1.170343	-0.613590
C	0.785436	-1.520705	-0.802689
C	0.114887	-2.182271	0.204222
C	-1.311162	-2.617947	0.082189
C	-6.630326	-0.037289	-0.534288
C	-1.422331	-3.971654	-0.616837
C	2.020754	-2.160938	1.422224
H	-2.718407	2.791662	-0.544587
H	-2.869007	2.535422	1.180968
H	-0.734777	2.596711	-1.703934
H	-2.830382	0.046643	0.794799
H	-2.675530	0.341729	-0.938132
H	1.677229	2.422726	-1.753606
H	-0.590751	1.798996	3.612686
H	-2.056026	1.471440	2.706542
H	-0.896551	0.189640	2.996310
H	2.906983	0.861325	2.569274
H	1.808120	1.869559	3.491671
H	1.407899	0.194096	3.185785
H	3.616481	2.215024	-1.604519
H	4.977815	1.936768	-0.541133
H	4.655670	-0.456422	-0.537809
H	4.710059	0.136868	-2.183710
H	2.328969	-0.135286	-2.326959
H	-4.950510	-1.057593	0.342102
H	-4.764620	-0.701575	-1.373446
H	-1.899988	-1.875836	-0.457317
H	-1.729265	-2.690192	1.086284
H	-7.148524	-0.961804	-0.788514
H	-7.043218	0.326985	0.407087
H	-6.852453	0.692891	-1.313383
H	-2.464193	-4.287929	-0.662128
H	-1.043311	-3.929549	-1.637915
H	-0.864083	-4.740091	-0.082173
H	2.536032	-2.431637	2.337202

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	1.731702
O2	C11	1.362420
O2	C17	1.417857
O3	C13	1.409348
O3	C19	1.412951
N4	C20	1.345187
N4	C18	1.446659
N4	H43	1.008783
N5	C20	1.333653
N5	C26	1.318015
N6	C22	1.342461
N6	C26	1.317702
C7	C8	1.401685
C7	C10	1.505904
C7	C12	1.388941
C8	C9	1.404190
C8	C15	1.503068
C9	C11	1.400851
C9	C16	1.503299
C10	H28	1.092275
C10	H27	1.092500
C10	C13	1.519230
C11	C14	1.390030
C12	C14	1.381949
C12	H29	1.083670
C13	H31	1.099681
C13	H30	1.099580
C14	H32	1.080747
C15	H35	1.092403
C15	H33	1.091336
C15	H34	1.086886
C16	H38	1.090648
C16	H36	1.085821
C16	H37	1.093117
C17	H39	1.091343
C17	H40	1.090930
C17	C18	1.521434
C18	H42	1.090639
C18	H41	1.086756
C19	H44	1.098376
C19	H45	1.098405
C19	C24	1.510344
C20	C21	1.412105
C21	C22	1.378831
C22	C23	1.496102
C23	H46	1.090189
C23	H47	1.090062
C23	C25	1.527586
C24	H48	1.089903
C24	H50	1.090638
C24	H49	1.090579
C25	H51	1.089751
C25	H52	1.089968
C25	H53	1.089955
C26	H54	1.084423

Solvation input


CPCM Dielectric	-0.03462647Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1554.02914336	Eh
Nuclear Repulsion	2734.97974661	Eh
Electronic Energy	-4289.00888997	Eh
One Electron Energy	-7562.47268430	Eh
Two Electron Energy	3273.46379433	Eh
Potential Energy	-3102.43173391	Eh
Kinetic Energy	1548.40259055	Eh
Virial Ratio	2.00363378
Dispersion correction	-0.034567174	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.33760	22.88607	0.54847
y	1.46212	-1.40216	0.05996
z	9.85435	-11.44367	-1.58932
μ [Debye]			4.27622

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.02914336	Eh
Final Single Point Energy	-1554.06371053
CPCM Dielectric	-0.03462647	Eh
Nuclear Repulsion	2734.97974661	Eh
Dispersion correction	-0.034567174	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License