Pyrimidifen_CONF359_water

Title:	Pyrimidifen_CONF359_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345600
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_CONF359_water
Cl	0.917874	-1.871088	1.489964
O	2.679377	2.364083	-0.392132
O	-4.902082	1.738686	0.906242
N	3.221658	-0.515543	0.116273
N	2.835812	-1.468689	-1.942754
N	1.050141	-2.978430	-2.310528
C	-1.231676	1.115403	0.316304
C	-0.407150	1.520827	1.372866
C	0.924206	1.896883	1.131890
C	-2.677800	0.741319	0.511107
C	1.408883	1.899392	-0.177740
C	-0.704128	1.098639	-0.971754
C	-3.553164	1.992787	0.580155
C	0.596109	1.493804	-1.229503
C	-0.894046	1.534191	2.793622
C	1.812095	2.264910	2.286297
C	3.563414	1.586800	-1.188474
C	4.178815	0.434008	-0.414301
C	-5.638533	1.087449	-0.111923
C	2.485083	-1.321823	-0.663770
C	1.373907	-2.038790	-0.172021
C	0.671731	-2.859875	-1.027462
C	-0.549074	-3.617376	-0.607480
C	-7.100485	1.079134	0.269400
C	-1.793752	-2.731497	-0.634794
C	2.103738	-2.280425	-2.681722
H	-2.820395	0.145281	1.415343
H	-2.993427	0.113856	-0.325217
H	-1.329892	0.778089	-1.796648
H	-3.481247	2.533134	-0.374095
H	-3.175896	2.663864	1.355910
H	0.962481	1.491928	-2.248111
H	-0.773742	2.519918	3.247840
H	-1.941355	1.261721	2.891116
H	-0.321915	0.836637	3.410919
H	2.838297	2.452396	1.982712
H	1.455496	3.160642	2.799947
H	1.833270	1.467185	3.032196
H	3.075848	1.230530	-2.097649
H	4.364915	2.259022	-1.497559
H	4.745585	0.817124	0.432471
H	4.889797	-0.073439	-1.065693
H	2.858112	-0.307204	1.032602
H	-5.289701	0.058271	-0.256735
H	-5.501338	1.606408	-1.069985
H	-0.418177	-4.037671	0.390561
H	-0.679919	-4.453091	-1.294222
H	-7.495323	2.090905	0.369743
H	-7.678883	0.570527	-0.501815
H	-7.266235	0.550004	1.208922
H	-1.731474	-1.931098	0.101546
H	-1.936220	-2.277260	-1.615696
H	-2.682236	-3.320705	-0.408353
H	2.411466	-2.382576	-3.716418

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	1.731555
O2	C11	1.369692
O2	C17	1.421215
O3	C13	1.410844
O3	C19	1.415320
N4	C20	1.342050
N4	C18	1.448898
N4	H43	1.007586
N5	C20	1.334309
N5	C26	1.319440
N6	C22	1.342947
N6	C26	1.317218
C7	C8	1.400191
C7	C12	1.392006
C7	C10	1.506374
C8	C9	1.404278
C8	C15	1.501930
C9	C11	1.396441
C9	C16	1.502147
C10	H28	1.092139
C10	H27	1.092354
C10	C13	1.528791
C11	C14	1.389715
C12	H29	1.083874
C12	C14	1.383187
C13	H31	1.092919
C13	H30	1.098972
C14	H32	1.082494
C15	H34	1.086555
C15	H33	1.091991
C15	H35	1.093147
C16	H36	1.086465
C16	H38	1.092327
C16	H37	1.092399
C17	H39	1.091443
C17	H40	1.090789
C17	C18	1.518878
C18	H41	1.088590
C18	H42	1.089637
C19	H45	1.098191
C19	C24	1.510887
C19	H44	1.096295
C20	C21	1.410876
C21	C22	1.378046
C22	C23	1.496849
C23	C25	1.527989
C23	H47	1.089566
C23	H46	1.090811
C24	H48	1.090709
C24	H50	1.090941
C24	H49	1.089953
C25	H52	1.090320
C25	H53	1.089883
C25	H51	1.089364
C26	H54	1.084310

Solvation input


CPCM Dielectric	-0.03142615Eh
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	-1554.02707083	Eh
Nuclear Repulsion	2683.20060740	Eh
Electronic Energy	-4237.22767822	Eh
One Electron Energy	-7458.21559769	Eh
Two Electron Energy	3220.98791947	Eh
Potential Energy	-3102.42410106	Eh
Kinetic Energy	1548.39703023	Eh
Virial Ratio	2.00363604
Dispersion correction	-0.033422387	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.76914	28.28434	0.51520
y	11.86098	-11.80793	0.05304
z	2.98117	-2.54780	0.43338
μ [Debye]			1.71654

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.02707083	Eh
Final Single Point Energy	-1554.06049321
CPCM Dielectric	-0.03142615	Eh
Nuclear Repulsion	2683.2006074	Eh
Dispersion correction	-0.033422387	Eh

Report data

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