Pyrimidifen_CONF323_octanol

Title:	Pyrimidifen_CONF323_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345738
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_CONF323_octanol
Cl	-0.155774	-1.686439	0.941567
O	3.163161	2.067238	0.166417
O	-4.463913	0.869868	0.629183
N	2.664938	-0.873226	0.277038
N	2.556299	-1.511507	-1.927330
N	0.582608	-2.388272	-2.885482
C	-0.999062	2.147049	0.160920
C	-0.273747	2.396152	1.333419
C	1.129462	2.336749	1.327797
C	-2.504820	2.128520	0.119686
C	1.801331	2.048918	0.135532
C	-0.296141	1.859252	-1.004662
C	-3.056740	0.807002	0.633604
C	1.085310	1.816654	-1.032954
C	-0.962697	2.701041	2.633756
C	1.890492	2.571601	2.601473
C	3.902246	1.114146	-0.578967
C	3.954218	-0.241710	0.107199
C	-5.107420	-0.372973	0.806057
C	1.960497	-1.387876	-0.740791
C	0.617327	-1.800333	-0.603098
C	-0.051285	-2.281532	-1.708008
C	-1.477126	-2.735521	-1.664220
C	-4.916559	-0.988354	2.179688
C	-1.593017	-4.185134	-1.198199
C	1.843487	-2.010833	-2.919080
H	-2.838492	2.274564	-0.910494
H	-2.929443	2.950700	0.700882
H	-0.843483	1.667537	-1.920513
H	-2.669290	0.605414	1.640621
H	-2.703808	-0.010902	-0.010932
H	1.587576	1.607279	-1.968399
H	-2.031742	2.863113	2.519690
H	-0.837212	1.887193	3.352418
H	-0.551668	3.596431	3.103806
H	1.803817	3.608034	2.937462
H	1.507969	1.948696	3.412348
H	2.950560	2.355524	2.499186
H	3.535778	1.018227	-1.603183
H	4.918220	1.507454	-0.641193
H	4.391466	-0.136286	1.099929
H	4.617366	-0.890784	-0.466328
H	2.180516	-0.691361	1.140774
H	-4.779836	-1.085111	0.035307
H	-6.169796	-0.186207	0.633858
H	-1.888649	-2.642439	-2.669776
H	-2.068241	-2.088199	-1.014185
H	-3.886084	-1.297673	2.361041
H	-5.211052	-0.296073	2.970346
H	-5.541272	-1.878609	2.268461
H	-2.636020	-4.502112	-1.205039
H	-1.037748	-4.855009	-1.855651
H	-1.213691	-4.317754	-0.184825
H	2.354821	-2.108493	-3.870883

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	1.731083
O2	C17	1.417825
O2	C11	1.362303
O3	C13	1.408584
O3	C19	1.410688
N4	C18	1.445649
N4	H43	1.006866
N4	C20	1.340551
N5	C20	1.333469
N5	C26	1.319468
N6	C22	1.341514
N6	C26	1.316588
C7	C12	1.391225
C7	C10	1.506436
C7	C8	1.401031
C8	C9	1.404477
C8	C15	1.502826
C9	C16	1.502189
C9	C11	1.398481
C10	C13	1.521557
C10	H27	1.092674
C10	H28	1.092737
C11	C14	1.389961
C12	C14	1.382397
C12	H29	1.084030
C13	H30	1.097651
C13	H31	1.099525
C14	H32	1.082204
C15	H35	1.091611
C15	H34	1.092964
C15	H33	1.087261
C16	H36	1.092975
C16	H38	1.086690
C16	H37	1.091720
C17	H39	1.092025
C17	H40	1.091222
C17	C18	1.520484
C18	H41	1.089868
C18	H42	1.090869
C19	H45	1.092326
C19	C24	1.517229
C19	H44	1.099321
C20	C21	1.411802
C21	C22	1.378195
C22	C23	1.497012
C23	C25	1.527084
C23	H46	1.090485
C23	H47	1.091324
C24	H48	1.091076
C24	H50	1.091192
C24	H49	1.091384
C25	H53	1.090139
C25	H52	1.090550
C25	H51	1.090127
C26	H54	1.084864

Solvation input


CPCM Dielectric	-0.02638799Eh
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	-1554.03751989	Eh
Nuclear Repulsion	2696.08133615	Eh
Electronic Energy	-4250.11885604	Eh
One Electron Energy	-7483.85396842	Eh
Two Electron Energy	3233.73511237	Eh
Potential Energy	-3102.43035694	Eh
Kinetic Energy	1548.39283705	Eh
Virial Ratio	2.00364551
Dispersion correction	-0.032541689	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.40806	18.92951	0.52145
y	3.63054	-4.20403	-0.57349
z	10.17467	-8.94435	1.23032
μ [Debye]			3.69609

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.03751989	Eh
Final Single Point Energy	-1554.07006158
CPCM Dielectric	-0.02638799	Eh
Nuclear Repulsion	2696.08133615	Eh
Dispersion correction	-0.032541689	Eh

Report data

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