Pyrimidifen_CONF275_octanol

Title:	Pyrimidifen_CONF275_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345745
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_CONF275_octanol
Cl	1.395909	-2.290646	1.851264
O	2.596115	2.174612	-0.525593
O	-4.856957	1.343356	1.257677
N	3.411049	-0.504418	0.522356
N	2.813381	-1.069460	-1.630570
N	1.070106	-2.598639	-2.084456
C	-1.248064	0.930056	0.466752
C	-0.851162	1.063895	-0.870568
C	0.456574	1.465608	-1.186684
C	-2.644808	0.544843	0.876053
C	1.361678	1.740749	-0.154936
C	-0.321943	1.213320	1.463702
C	-3.569231	1.751863	0.868620
C	0.967522	1.616195	1.171949
C	-1.796182	0.772634	-2.002805
C	0.862811	1.624152	-2.624214
C	3.727258	1.944814	0.293854
C	4.308386	0.551181	0.117655
C	-5.787284	2.400965	1.298887
C	2.634668	-1.205075	-0.316638
C	1.636614	-2.091474	0.147468
C	0.862907	-2.769265	-0.770075
C	-0.265024	-3.673590	-0.381210
C	-7.136221	1.859966	1.710896
C	-1.551075	-2.883638	-0.147146
C	2.032578	-1.768633	-2.430137
H	-2.619191	0.126452	1.885319
H	-3.055115	-0.234025	0.229587
H	-0.615819	1.116969	2.502645
H	-3.590621	2.208637	-0.132015
H	-3.178131	2.518149	1.554040
H	1.644157	1.829346	1.988071
H	-1.903210	1.634157	-2.665287
H	-1.432809	-0.051768	-2.621086
H	-2.793757	0.503436	-1.665719
H	1.936709	1.733004	-2.746150
H	0.553282	0.769387	-3.226491
H	0.394475	2.505303	-3.071735
H	4.477888	2.670504	-0.024023
H	3.523964	2.147744	1.348341
H	5.216423	0.490446	0.721498
H	4.598244	0.391038	-0.918464
H	3.216211	-0.574651	1.508671
H	-5.861162	2.887154	0.315841
H	-5.459348	3.174426	2.007681
H	-0.015475	-4.248040	0.511777
H	-0.417066	-4.386884	-1.191823
H	-7.503066	1.117126	1.000934
H	-7.098593	1.401102	2.700016
H	-7.864062	2.671017	1.748425
H	-1.449999	-2.189414	0.686770
H	-1.827571	-2.312374	-1.034295
H	-2.375669	-3.559116	0.082200
H	2.204081	-1.640387	-3.493690

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	1.732204
O2	C11	1.359948
O2	C17	1.415551
O3	C19	1.409164
O3	C13	1.405874
N4	C18	1.443359
N4	C20	1.340746
N4	H43	1.007825
N5	C20	1.332947
N5	C26	1.318258
N6	C26	1.317102
N6	C22	1.341507
C7	C10	1.505593
C7	C8	1.401381
C7	C12	1.389909
C8	C15	1.503282
C8	C9	1.404093
C9	C11	1.399793
C9	C16	1.502217
C10	H27	1.092852
C10	H28	1.092202
C10	C13	1.520365
C11	C14	1.389783
C12	H29	1.083997
C12	C14	1.382081
C13	H30	1.100168
C13	H31	1.099979
C14	H32	1.081353
C15	H34	1.092680
C15	H35	1.086853
C15	H33	1.092044
C16	H36	1.086266
C16	H38	1.093636
C16	H37	1.090490
C17	C18	1.520187
C17	H40	1.092910
C17	H39	1.091383
C18	H41	1.092175
C18	H42	1.087753
C19	H45	1.099169
C19	C24	1.510650
C19	H44	1.099189
C20	C21	1.413227
C21	C22	1.378372
C22	C23	1.497080
C23	H46	1.090731
C23	C25	1.527330
C23	H47	1.090412
C24	H50	1.090397
C24	H49	1.091023
C24	H48	1.091069
C25	H53	1.090333
C25	H51	1.089761
C25	H52	1.090791
C26	H54	1.084899

Solvation input


CPCM Dielectric	-0.02860116Eh
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	-1554.03878716	Eh
Nuclear Repulsion	2682.20721010	Eh
Electronic Energy	-4236.24599726	Eh
One Electron Energy	-7457.22483247	Eh
Two Electron Energy	3220.97883521	Eh
Potential Energy	-3102.44215963	Eh
Kinetic Energy	1548.40337247	Eh
Virial Ratio	2.00363950
Dispersion correction	-0.033558878	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.75843	32.49583	0.73740
y	15.64180	-14.63949	1.00230
z	-4.43040	5.65189	1.22149
μ [Debye]			4.43207

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.03878716	Eh
Final Single Point Energy	-1554.07234604
CPCM Dielectric	-0.02860116	Eh
Nuclear Repulsion	2682.2072101	Eh
Dispersion correction	-0.033558878	Eh

Report data

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