Pyrimidifen_CONF492_water

Title:	Pyrimidifen_CONF492_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345569
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_CONF492_water
Cl	-0.281145	-0.329129	-1.863983
O	3.257101	1.812745	0.801295
O	-4.421102	0.600590	0.800208
N	2.680505	-0.110064	-1.419777
N	2.897890	-2.174058	-0.417450
N	1.036144	-3.592433	-0.062417
C	-0.839733	1.422883	1.448102
C	-0.319360	2.526915	0.761397
C	1.060024	2.628576	0.519934
C	-2.312365	1.247312	1.713170
C	1.915815	1.627086	0.988061
C	0.040579	0.439032	1.885239
C	-3.048744	0.714354	0.494625
C	1.403783	0.530605	1.671531
C	-1.209003	3.621201	0.243250
C	1.594487	3.809209	-0.239643
C	4.086289	0.707615	0.475129
C	3.993125	0.325500	-0.992344
C	-5.181443	0.102670	-0.281392
C	2.117546	-1.250914	-0.983881
C	0.740815	-1.511895	-1.124113
C	0.223623	-2.694541	-0.635045
C	-1.244155	-2.995375	-0.699603
C	-6.634599	0.024774	0.122401
C	-1.630148	-4.417671	-0.338221
C	2.314935	-3.279547	0.003739
H	-2.770301	2.187296	2.030532
H	-2.442726	0.544016	2.539001
H	-0.347945	-0.420700	2.418809
H	-2.634182	-0.262793	0.212927
H	-2.900357	1.380147	-0.367180
H	2.051202	-0.249565	2.050025
H	-1.232888	3.627477	-0.849141
H	-2.236477	3.529823	0.585721
H	-0.852238	4.605524	0.551212
H	2.651940	3.716765	-0.469378
H	1.065842	3.941459	-1.185345
H	1.464389	4.738145	0.320664
H	5.107724	1.031306	0.679412
H	3.890322	-0.152023	1.118088
H	4.731609	-0.450713	-1.191983
H	4.260448	1.180547	-1.612189
H	2.050876	0.624105	-1.704403
H	-4.817854	-0.890552	-0.577895
H	-5.068318	0.754062	-1.158426
H	-1.613359	-2.758330	-1.699764
H	-1.756179	-2.293552	-0.032384
H	-7.031220	1.006449	0.383782
H	-7.226232	-0.361692	-0.707342
H	-6.778905	-0.642842	0.972611
H	-1.161796	-5.145114	-1.000632
H	-1.361498	-4.673068	0.685161
H	-2.709564	-4.533428	-0.433656
H	2.968115	-4.015254	0.459988

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	1.729377
O2	C17	1.419595
O2	C11	1.366894
O3	C19	1.412764
O3	C13	1.410564
N4	C18	1.447545
N4	C20	1.344793
N4	H43	1.008191
N5	C26	1.318841
N5	C20	1.334907
N6	C22	1.339516
N6	C26	1.318173
C7	C8	1.400442
C7	C10	1.506563
C7	C12	1.390684
C8	C9	1.404044
C8	C15	1.502466
C9	C11	1.398036
C9	C16	1.502166
C10	H27	1.092700
C10	H28	1.092527
C10	C13	1.520247
C11	C14	1.389812
C12	C14	1.382889
C12	H29	1.083876
C13	H31	1.099094
C13	H30	1.098195
C14	H32	1.082162
C15	H35	1.091336
C15	H33	1.092670
C15	H34	1.086894
C16	H37	1.091471
C16	H38	1.092608
C16	H36	1.086062
C17	H39	1.090796
C17	H40	1.091227
C17	C18	1.519266
C18	H41	1.089826
C18	H42	1.089392
C19	H45	1.098316
C19	C24	1.510225
C19	H44	1.098454
C20	C21	1.408249
C21	C22	1.380336
C22	C23	1.499680
C23	C25	1.517404
C23	H46	1.092165
C23	H47	1.095402
C24	H50	1.090593
C24	H49	1.089889
C24	H48	1.090557
C25	H52	1.088444
C25	H53	1.089792
C25	H51	1.089640
C26	H54	1.084469

Solvation input


CPCM Dielectric	-0.03064686Eh
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	-1554.02750221	Eh
Nuclear Repulsion	2687.10543567	Eh
Electronic Energy	-4241.13293789	Eh
One Electron Energy	-7465.90396439	Eh
Two Electron Energy	3224.77102650	Eh
Potential Energy	-3102.42974428	Eh
Kinetic Energy	1548.40224206	Eh
Virial Ratio	2.00363294
Dispersion correction	-0.032333357	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.03951	23.16685	0.12734
y	6.50899	-5.77004	0.73895
z	4.71195	-5.98974	-1.27779
μ [Debye]			3.76582

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.02750221	Eh
Final Single Point Energy	-1554.05983557
CPCM Dielectric	-0.03064686	Eh
Nuclear Repulsion	2687.10543567	Eh
Dispersion correction	-0.032333357	Eh

Report data

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