Pyrimidifen_CONF27_octanol

Title:	Pyrimidifen_CONF27_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345749
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_CONF27_octanol
Cl	2.671673	-2.642929	-1.257801
O	2.853543	1.749590	0.141638
O	-3.504512	1.111685	1.234247
N	2.713062	-0.866949	1.180231
N	0.425218	-0.867429	1.463858
N	-1.028482	-1.971656	-0.035811
C	-1.227379	2.438460	-0.222804
C	-0.497147	1.834712	-1.258119
C	0.872887	1.580201	-1.103098
C	-2.703254	2.720472	-0.336099
C	1.513012	1.964169	0.080400
C	-0.561274	2.781957	0.948127
C	-3.587323	1.504632	-0.113426
C	0.796623	2.562559	1.107088
C	-1.152521	1.431717	-2.550551
C	1.649871	0.909542	-2.200864
C	3.479839	1.470273	1.376857
C	2.924544	0.236834	2.086266
C	-4.328409	0.007351	1.533623
C	1.494951	-1.261599	0.770698
C	1.302724	-2.086144	-0.355123
C	0.017047	-2.411363	-0.743898
C	-0.247220	-3.240040	-1.967317
C	-4.263490	-0.278358	3.015619
C	-1.715381	-3.421895	-2.307396
C	-0.758664	-1.238177	1.028309
H	-2.947815	3.137653	-1.315101
H	-2.984926	3.488797	0.388666
H	-1.113203	3.250988	1.754125
H	-3.288638	0.681056	-0.777956
H	-4.624814	1.759107	-0.374501
H	1.280569	2.863657	2.027661
H	-0.567100	1.754004	-3.412936
H	-1.252380	0.345735	-2.627022
H	-2.149120	1.849247	-2.670549
H	2.572620	0.462649	-1.840057
H	1.070937	0.118705	-2.676377
H	1.924149	1.617366	-2.988297
H	4.528055	1.310866	1.119422
H	3.447189	2.323422	2.063253
H	1.984768	0.451807	2.587606
H	3.640741	-0.045614	2.861327
H	3.504191	-1.148878	0.622373
H	-4.012645	-0.876697	0.961202
H	-5.367310	0.215410	1.239850
H	0.226879	-4.217350	-1.834288
H	0.272678	-2.783508	-2.814459
H	-4.893147	-1.136313	3.253010
H	-3.247907	-0.512622	3.338565
H	-4.620872	0.569457	3.601726
H	-2.258432	-3.938510	-1.516906
H	-2.213124	-2.468421	-2.484469
H	-1.807545	-4.016290	-3.216637
H	-1.606452	-0.896139	1.610076

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	1.731721
O2	C17	1.412809
O2	C11	1.358977
O3	C13	1.406232
O3	C19	1.409960
N4	C18	1.443593
N4	C20	1.344344
N4	H43	1.008253
N5	C20	1.334230
N5	C26	1.314813
N6	C26	1.320282
N6	C22	1.337109
C7	C12	1.390239
C7	C10	1.506842
C7	C8	1.403434
C8	C9	1.402070
C8	C15	1.504095
C9	C16	1.502857
C9	C11	1.399235
C10	H28	1.093136
C10	C13	1.519680
C10	H27	1.091923
C11	C14	1.387578
C12	C14	1.384662
C12	H29	1.083627
C13	H31	1.099684
C13	H30	1.099586
C14	H32	1.082737
C15	H34	1.093241
C15	H35	1.087171
C15	H33	1.091006
C16	H38	1.093752
C16	H36	1.086904
C16	H37	1.089358
C17	H40	1.095476
C17	H39	1.091073
C17	C18	1.527411
C18	H41	1.086616
C18	H42	1.092444
C19	C24	1.510681
C19	H45	1.099503
C19	H44	1.099506
C20	C21	1.408651
C21	C22	1.381984
C22	C23	1.501098
C23	H47	1.093785
C23	H46	1.094350
C23	C25	1.517966
C24	H49	1.091138
C24	H48	1.090371
C24	H50	1.090887
C25	H53	1.090192
C25	H52	1.090053
C25	H51	1.089344
C26	H54	1.083599

Solvation input


CPCM Dielectric	-0.02924898Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1554.03744778	Eh
Nuclear Repulsion	2746.09224829	Eh
Electronic Energy	-4300.12969608	Eh
One Electron Energy	-7585.75937118	Eh
Two Electron Energy	3285.62967510	Eh
Potential Energy	-3102.43203043	Eh
Kinetic Energy	1548.39458265	Eh
Virial Ratio	2.00364433
Dispersion correction	-0.034737446	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.91495	27.64450	0.72955
y	7.83471	-8.06806	-0.23334
z	-0.95733	0.75857	-0.19876
μ [Debye]			2.01139

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.03744778	Eh
Final Single Point Energy	-1554.07218523
CPCM Dielectric	-0.02924898	Eh
Nuclear Repulsion	2746.09224829	Eh
Dispersion correction	-0.034737446	Eh

Report data

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