Pyrimidifen_CONF235_octanol

Title:	Pyrimidifen_CONF235_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345762
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_CONF235_octanol
Cl	0.341063	-1.834829	1.573892
O	2.994745	1.948787	-0.296180
O	-4.448284	0.299669	1.127815
N	3.035152	-0.765463	0.775544
N	2.840010	-1.351735	-1.447691
N	0.872489	-2.333335	-2.312094
C	-1.102714	1.901393	0.455042
C	-0.600179	1.731290	-0.842409
C	0.784332	1.744623	-1.078105
C	-2.571979	1.858101	0.782079
C	1.665851	1.910177	-0.002860
C	-0.197394	2.076321	1.495038
C	-3.063531	0.416357	0.908505
C	1.168870	2.082739	1.284020
C	-1.514865	1.514559	-2.015586
C	1.298626	1.603648	-2.482871
C	3.958664	1.525332	0.649942
C	4.223066	0.027693	0.572777
C	-4.877431	0.659794	2.423730
C	2.316254	-1.305393	-0.221507
C	1.023622	-1.830155	-0.016778
C	0.313221	-2.315370	-1.096612
C	-1.095534	-2.812583	-0.953691
C	-6.330837	0.275229	2.578428
C	-1.791634	-3.133101	-2.263963
C	2.102154	-1.867993	-2.408859
H	-3.169759	2.379111	0.030404
H	-2.734495	2.387562	1.723883
H	-0.569394	2.216672	2.503502
H	-2.499649	-0.089972	1.704900
H	-2.857112	-0.122246	-0.020484
H	1.824465	2.235800	2.130270
H	-1.319446	2.230823	-2.816117
H	-1.377154	0.520337	-2.448521
H	-2.566644	1.604581	-1.755880
H	0.839933	0.757558	-2.995981
H	1.062456	2.491268	-3.076235
H	2.375223	1.466891	-2.525478
H	4.882405	2.052808	0.405365
H	3.694427	1.814884	1.668959
H	4.960208	-0.223264	1.338684
H	4.655971	-0.232810	-0.390160
H	2.595994	-0.698703	1.680415
H	-4.760568	1.736689	2.598750
H	-4.269298	0.148668	3.183107
H	-1.673042	-2.062139	-0.407184
H	-1.091112	-3.695822	-0.307176
H	-6.475422	-0.799370	2.457948
H	-6.684155	0.550098	3.572678
H	-6.959194	0.789745	1.849651
H	-2.817700	-3.442732	-2.064912
H	-1.831595	-2.266494	-2.924147
H	-1.300551	-3.940660	-2.805130
H	2.558496	-1.905001	-3.392402

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	1.730936
O2	C11	1.361428
O2	C17	1.415486
O3	C13	1.406860
O3	C19	1.411826
N4	C20	1.342553
N4	C18	1.442689
N4	H43	1.008022
N5	C20	1.334165
N5	C26	1.317117
N6	C22	1.338096
N6	C26	1.318326
C7	C10	1.505844
C7	C8	1.401733
C7	C12	1.389891
C8	C15	1.503319
C8	C9	1.404493
C9	C11	1.400227
C9	C16	1.502578
C10	C13	1.528474
C10	H28	1.092582
C10	H27	1.092615
C11	C14	1.390262
C12	H29	1.084012
C12	C14	1.382479
C13	H30	1.099353
C13	H31	1.093491
C14	H32	1.081375
C15	H34	1.093103
C15	H35	1.087102
C15	H33	1.091821
C16	H36	1.090665
C16	H37	1.093493
C16	H38	1.086084
C17	H39	1.091488
C17	H40	1.091814
C17	C18	1.522756
C18	H41	1.092232
C18	H42	1.087436
C19	H44	1.097266
C19	H45	1.098967
C19	C24	1.511361
C20	C21	1.410031
C21	C22	1.380632
C22	C23	1.500746
C23	H47	1.094583
C23	H46	1.093321
C23	C25	1.517926
C24	H48	1.090955
C24	H49	1.090376
C24	H50	1.091181
C25	H52	1.090159
C25	H51	1.090094
C25	H53	1.089117
C26	H54	1.084885

Solvation input


CPCM Dielectric	-0.02858544Eh
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	-1554.03555402	Eh
Nuclear Repulsion	2711.52110436	Eh
Electronic Energy	-4265.55665838	Eh
One Electron Energy	-7515.44338859	Eh
Two Electron Energy	3249.88673021	Eh
Potential Energy	-3102.42388294	Eh
Kinetic Energy	1548.38832892	Eh
Virial Ratio	2.00364716
Dispersion correction	-0.033738857	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.77471	25.49435	0.71964
y	8.84635	-8.32667	0.51968
z	-3.09046	5.03524	1.94478
μ [Debye]			5.43381

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.03555402	Eh
Final Single Point Energy	-1554.06929288
CPCM Dielectric	-0.02858544	Eh
Nuclear Repulsion	2711.52110436	Eh
Dispersion correction	-0.033738857	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License