Pyrimidifen_CONF122_water

Title:	Pyrimidifen_CONF122_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345676
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_CONF122_water
Cl	2.847546	-2.728049	-0.728673
O	2.879120	1.806527	-0.508065
O	-4.783345	0.977908	0.255919
N	2.985438	-0.446020	1.223324
N	0.740034	-0.504993	1.765545
N	-0.765341	-1.996125	0.711650
C	-1.266600	2.119070	-0.476808
C	-0.611835	1.288757	-1.398925
C	0.786550	1.181184	-1.386384
C	-2.766554	2.232238	-0.410285
C	1.522222	1.924406	-0.457794
C	-0.499986	2.840815	0.431712
C	-3.375770	1.035817	0.321833
C	0.881351	2.758682	0.447427
C	-1.374576	0.484640	-2.414842
C	1.479543	0.281906	-2.369963
C	3.631403	1.878565	0.690904
C	3.195061	0.880923	1.759245
C	-5.447526	1.966442	1.019777
C	1.762160	-0.980637	1.051004
C	1.528133	-2.055601	0.168349
C	0.242317	-2.526134	0.002828
C	-0.095260	-3.640477	-0.937179
C	-6.931352	1.681364	1.004217
C	0.160766	-5.010799	-0.312545
C	-0.450558	-1.025657	1.547740
H	-3.204589	2.305597	-1.408688
H	-3.026716	3.156786	0.109610
H	-0.995303	3.490386	1.143741
H	-3.037515	1.042696	1.367569
H	-3.015075	0.106713	-0.125531
H	1.442880	3.345358	1.163314
H	-1.299225	-0.587153	-2.213871
H	-2.432782	0.731699	-2.442953
H	-0.980593	0.640576	-3.420464
H	2.503648	0.060512	-2.081935
H	0.958807	-0.669538	-2.476202
H	1.514042	0.733787	-3.364928
H	4.656310	1.668962	0.382792
H	3.625542	2.884654	1.122579
H	2.283615	1.200193	2.256310
H	3.977866	0.861380	2.520688
H	3.717276	-0.789959	0.619645
H	-5.260943	2.969007	0.617247
H	-5.071708	1.963088	2.051865
H	0.475048	-3.545131	-1.862301
H	-1.149317	-3.550460	-1.199584
H	-7.329956	1.701371	-0.011084
H	-7.158391	0.709363	1.443927
H	-7.458672	2.440208	1.581952
H	-0.420383	-5.143107	0.600050
H	-0.125939	-5.800604	-1.006419
H	1.212653	-5.153034	-0.065457
H	-1.261912	-0.614493	2.137997

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	1.731383
O2	C17	1.417267
O2	C11	1.362936
O3	C13	1.410307
O3	C19	1.414855
N4	C20	1.346075
N4	H43	1.009113
N4	C18	1.446351
N5	C20	1.334746
N5	C26	1.317588
N6	C26	1.319069
N6	C22	1.341161
C7	C12	1.390691
C7	C10	1.505687
C7	C8	1.403010
C8	C15	1.503484
C8	C9	1.402573
C9	C16	1.502121
C9	C11	1.398525
C10	H27	1.092733
C10	H28	1.092137
C10	C13	1.529236
C11	C14	1.387861
C12	H29	1.083636
C12	C14	1.383866
C13	H30	1.099103
C13	H31	1.092460
C14	H32	1.082588
C15	H33	1.093072
C15	H34	1.087027
C15	H35	1.091244
C16	H38	1.093317
C16	H37	1.089816
C16	H36	1.086631
C17	C18	1.525463
C17	H40	1.094803
C17	H39	1.090551
C18	H42	1.092228
C18	H41	1.086159
C19	H44	1.096349
C19	C24	1.511043
C19	H45	1.098388
C20	C21	1.410460
C21	C22	1.379174
C22	C23	1.496440
C23	H46	1.090960
C23	C25	1.527580
C23	H47	1.089952
C24	H50	1.089811
C24	H48	1.090927
C24	H49	1.090723
C25	H52	1.089703
C25	H53	1.089839
C25	H51	1.089986
C26	H54	1.084322

Solvation input


CPCM Dielectric	-0.03444278Eh
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	-1554.02688425	Eh
Nuclear Repulsion	2692.63562343	Eh
Electronic Energy	-4246.66250768	Eh
One Electron Energy	-7478.03049320	Eh
Two Electron Energy	3231.36798552	Eh
Potential Energy	-3102.42034113	Eh
Kinetic Energy	1548.39345688	Eh
Virial Ratio	2.00363824
Dispersion correction	-0.034005976	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.58681	30.13955	1.55275
y	9.42337	-8.68717	0.73620
z	-1.32323	1.75574	0.43251
μ [Debye]			4.50412

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.02688425	Eh
Final Single Point Energy	-1554.06089022
CPCM Dielectric	-0.03444278	Eh
Nuclear Repulsion	2692.63562343	Eh
Dispersion correction	-0.034005976	Eh

Report data

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