Pyrimidifen_CONF255_water

Title:	Pyrimidifen_CONF255_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345631
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_CONF255_water
Cl	-0.007096	-1.624513	1.032126
O	3.152723	2.057012	0.103761
O	-4.423358	0.566560	0.725942
N	2.780711	-0.906269	0.246023
N	2.578972	-1.563494	-1.950966
N	0.553769	-2.432488	-2.811485
C	-1.010190	1.985066	0.246633
C	-0.253908	2.196606	1.406135
C	1.149310	2.185482	1.351598
C	-2.515228	1.922388	0.252885
C	1.787034	1.986218	0.124122
C	-0.339897	1.782940	-0.955595
C	-3.011289	0.574518	0.753531
C	1.040695	1.790172	-1.031503
C	-0.906499	2.413726	2.742224
C	1.943119	2.375102	2.612652
C	3.890453	1.127589	-0.675557
C	4.032505	-0.218268	0.015072
C	-4.993848	-0.722746	0.833417
C	2.029570	-1.410659	-0.746001
C	0.685497	-1.800985	-0.545113
C	-0.034284	-2.295465	-1.610455
C	-1.481463	-2.671671	-1.541053
C	-4.776300	-1.390859	2.177338
C	-2.340138	-1.730635	-2.382387
C	1.813633	-2.067670	-2.902584
H	-2.882222	2.076462	-0.764568
H	-2.944704	2.720900	0.863174
H	-0.913089	1.624848	-1.861917
H	-2.633049	0.385941	1.765853
H	-2.611332	-0.222343	0.113325
H	1.519368	1.652425	-1.992028
H	-1.984717	2.533342	2.672820
H	-0.717236	1.575093	3.416481
H	-0.514329	3.304481	3.236344
H	1.823347	3.384332	3.013978
H	1.611185	1.688922	3.393780
H	3.006853	2.210045	2.465806
H	3.468967	1.009908	-1.675464
H	4.884721	1.559134	-0.796920
H	4.505116	-0.084463	0.987240
H	4.701677	-0.841386	-0.577897
H	2.308714	-0.681661	1.107414
H	-4.612077	-1.371747	0.032822
H	-6.063502	-0.593000	0.656978
H	-1.840189	-2.677535	-0.513493
H	-1.586797	-3.691907	-1.916376
H	-3.728441	-1.634095	2.357643
H	-5.128169	-0.761386	2.996137
H	-5.337319	-2.325541	2.212192
H	-3.392761	-1.998529	-2.292787
H	-2.230287	-0.694595	-2.058262
H	-2.071001	-1.782110	-3.436556
H	2.283406	-2.189872	-3.872345

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	1.731621
O2	C17	1.419651
O2	C11	1.367674
O3	C13	1.412361
O3	C19	1.413973
N4	C18	1.446953
N4	H43	1.007583
N4	C20	1.342659
N5	C20	1.333095
N5	C26	1.321179
N6	C22	1.344267
N6	C26	1.314781
C7	C12	1.391222
C7	C10	1.506356
C7	C8	1.400413
C8	C9	1.404321
C8	C15	1.502714
C9	C16	1.502114
C9	C11	1.397532
C10	C13	1.521012
C10	H27	1.092536
C10	H28	1.092943
C11	C14	1.389577
C12	C14	1.382696
C12	H29	1.083957
C13	H30	1.097006
C13	H31	1.097641
C14	H32	1.081994
C15	H35	1.091511
C15	H34	1.092588
C15	H33	1.087051
C16	H36	1.092682
C16	H38	1.086433
C16	H37	1.091414
C17	H39	1.091473
C17	H40	1.090655
C17	C18	1.519368
C18	H42	1.089807
C18	H41	1.089209
C19	H45	1.091845
C19	C24	1.516518
C19	H44	1.099047
C20	C21	1.413946
C21	C22	1.377515
C22	C23	1.496888
C23	H46	1.088393
C23	H47	1.092174
C23	C25	1.526668
C24	H48	1.090726
C24	H49	1.091091
C24	H50	1.090682
C25	H53	1.089200
C25	H52	1.091102
C25	H51	1.089867
C26	H54	1.084461

Solvation input


CPCM Dielectric	-0.03097847Eh
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	-1554.02652656	Eh
Nuclear Repulsion	2730.55406026	Eh
Electronic Energy	-4284.58058682	Eh
One Electron Energy	-7552.65554642	Eh
Two Electron Energy	3268.07495960	Eh
Potential Energy	-3102.42577981	Eh
Kinetic Energy	1548.39925325	Eh
Virial Ratio	2.00363425
Dispersion correction	-0.034767942	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.84872	20.37163	0.52291
y	6.61457	-7.13180	-0.51723
z	7.69671	-6.50382	1.19290
μ [Debye]			3.56211

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.02652656	Eh
Final Single Point Energy	-1554.0612945
CPCM Dielectric	-0.03097847	Eh
Nuclear Repulsion	2730.55406026	Eh
Dispersion correction	-0.034767942	Eh

Report data

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