Pyrimidifen_CONF119_octanol

Title:	Pyrimidifen_CONF119_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345799
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_CONF119_octanol
Cl	2.728384	-2.813400	-0.821882
O	2.975461	1.803746	-0.457197
O	-4.704744	1.613419	0.372394
N	2.953885	-0.537093	1.125451
N	0.707065	-0.488032	1.649667
N	-0.857527	-1.910232	0.594187
C	-1.138010	2.380542	-0.373987
C	-0.544626	1.548825	-1.335458
C	0.843993	1.350736	-1.340219
C	-2.628033	2.584324	-0.285728
C	1.632702	2.007629	-0.390482
C	-0.319932	3.016837	0.552958
C	-3.312713	1.413136	0.402429
C	1.052912	2.846032	0.551486
C	-1.369564	0.830450	-2.367040
C	1.476424	0.442334	-2.356741
C	3.736436	1.764567	0.735503
C	3.241396	0.733802	1.746007
C	-5.422159	0.584540	1.016026
C	1.711806	-1.018306	0.951747
C	1.433795	-2.080783	0.065039
C	0.129036	-2.493741	-0.101292
C	-0.259788	-3.608660	-1.021263
C	-6.903389	0.850789	0.883613
C	-0.100722	-4.968494	-0.345008
C	-0.504771	-0.956976	1.434432
H	-3.067490	2.730213	-1.275596
H	-2.833226	3.496688	0.279384
H	-0.766793	3.667133	1.296065
H	-2.952127	1.337115	1.438420
H	-3.048855	0.467719	-0.092955
H	1.656149	3.367691	1.283697
H	-1.400813	-0.245154	-2.175058
H	-2.399643	1.176876	-2.401186
H	-0.956145	0.958919	-3.368631
H	2.474609	0.125729	-2.064323
H	0.883378	-0.457933	-2.515318
H	1.569297	0.934467	-3.329092
H	4.746179	1.512131	0.408082
H	3.795635	2.743841	1.222446
H	2.347130	1.074568	2.261271
H	4.019002	0.616911	2.504692
H	3.689938	-0.937935	0.564984
H	-5.142607	0.526872	2.077482
H	-5.175371	-0.390729	0.573303
H	0.330868	-3.578933	-1.937957
H	-1.302218	-3.460085	-1.303865
H	-7.214189	0.870147	-0.162090
H	-7.466354	0.061813	1.382875
H	-7.182628	1.800206	1.342930
H	-0.707629	-5.031138	0.558791
H	-0.419831	-5.765946	-1.015823
H	0.935241	-5.164156	-0.067961
H	-1.301657	-0.499843	2.011098

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	1.731854
O2	C17	1.415327
O2	C11	1.359787
O3	C13	1.406686
O3	C19	1.409801
N4	C20	1.343317
N4	H43	1.008252
N4	C18	1.443235
N5	C20	1.333337
N5	C26	1.317111
N6	C26	1.318767
N6	C22	1.340701
C7	C12	1.390450
C7	C8	1.402956
C7	C10	1.506481
C8	C15	1.503578
C8	C9	1.402685
C9	C16	1.502824
C9	C11	1.398417
C10	H27	1.092815
C10	H28	1.092641
C10	C13	1.521193
C11	C14	1.387941
C12	C14	1.383429
C12	H29	1.083872
C13	H30	1.099581
C13	H31	1.099472
C14	H32	1.082662
C15	H33	1.093050
C15	H34	1.087308
C15	H35	1.091148
C16	H38	1.093749
C16	H37	1.089647
C16	H36	1.087254
C17	C18	1.525995
C17	H40	1.095261
C17	H39	1.091105
C18	H42	1.092674
C18	H41	1.086890
C19	C24	1.510783
C19	H45	1.099117
C19	H44	1.099165
C20	C21	1.411523
C21	C22	1.378621
C22	C23	1.496855
C23	H46	1.090911
C23	C25	1.527014
C23	H47	1.090229
C24	H48	1.091085
C24	H50	1.091027
C24	H49	1.090264
C25	H53	1.090072
C25	H51	1.090465
C25	H52	1.089841
C26	H54	1.084685

Solvation input


CPCM Dielectric	-0.02820972Eh
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	-1554.03794025	Eh
Nuclear Repulsion	2687.01321666	Eh
Electronic Energy	-4241.05115690	Eh
One Electron Energy	-7466.62175864	Eh
Two Electron Energy	3225.57060174	Eh
Potential Energy	-3102.43733896	Eh
Kinetic Energy	1548.39939871	Eh
Virial Ratio	2.00364153
Dispersion correction	-0.033406970	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.51681	30.03085	1.51404
y	5.45778	-5.95130	-0.49352
z	-0.91330	1.35260	0.43930
μ [Debye]			4.19885

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.03794025	Eh
Final Single Point Energy	-1554.07134722
CPCM Dielectric	-0.02820972	Eh
Nuclear Repulsion	2687.01321666	Eh
Dispersion correction	-0.033406970	Eh

Report data

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