Pyrimidifen_CONF350_octanol

Title:	Pyrimidifen_CONF350_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345734
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_CONF350_octanol
Cl	-0.013527	-1.721135	1.151796
O	3.173198	2.074761	0.075828
O	-4.405982	0.786694	0.825866
N	2.731738	-0.862517	0.271575
N	2.464141	-1.507254	-1.919053
N	0.443934	-2.443824	-2.709983
C	-0.985397	2.131721	0.247838
C	-0.211553	2.410666	1.381995
C	1.190241	2.354901	1.317268
C	-2.491247	2.099054	0.273960
C	1.811882	2.045740	0.103111
C	-0.332103	1.820642	-0.940440
C	-2.997818	0.778924	0.835349
C	1.047084	1.784229	-1.027963
C	-0.845526	2.748321	2.702022
C	2.004294	2.622474	2.551152
C	3.888698	1.123538	-0.694173
C	3.999461	-0.220105	0.008458
C	-4.997603	-0.287765	1.523416
C	1.961425	-1.395718	-0.687607
C	0.646117	-1.839356	-0.444028
C	-0.096628	-2.350912	-1.489406
C	-1.517725	-2.796737	-1.305062
C	-4.774205	-1.649375	0.890411
C	-2.144140	-3.451160	-2.522476
C	1.686024	-2.025830	-2.848250
H	-2.869988	2.218449	-0.744263
H	-2.902014	2.927739	0.855296
H	-0.917443	1.605699	-1.827185
H	-2.620373	0.627704	1.857163
H	-2.598529	-0.042717	0.227140
H	1.508863	1.557755	-1.980053
H	-0.417137	3.656215	3.130782
H	-1.918629	2.906950	2.628207
H	-0.688697	1.953653	3.435660
H	3.054348	2.375241	2.419659
H	1.955479	3.673972	2.845920
H	1.638108	2.043687	3.400878
H	3.470559	1.005402	-1.695621
H	4.893276	1.531941	-0.815643
H	4.496951	-0.092742	0.969777
H	4.633573	-0.871051	-0.595491
H	2.313000	-0.689860	1.170776
H	-6.067769	-0.070941	1.553287
H	-4.645874	-0.304852	2.564603
H	-2.110999	-1.925461	-1.008310
H	-1.567040	-3.479236	-0.452534
H	-5.372929	-2.395023	1.416076
H	-5.079950	-1.657664	-0.157366
H	-3.734032	-1.972710	0.948145
H	-2.168575	-2.781761	-3.381310
H	-1.610394	-4.354106	-2.818385
H	-3.172008	-3.734324	-2.293885
H	2.120757	-2.116285	-3.838049

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	1.730827
O2	C17	1.417627
O2	C11	1.361899
O3	C13	1.408217
O3	C19	1.411047
N4	C18	1.445353
N4	H43	1.006834
N4	C20	1.340789
N5	C20	1.334774
N5	C26	1.318254
N6	C22	1.338151
N6	C26	1.317810
C7	C12	1.391247
C7	C10	1.506431
C7	C8	1.401056
C8	C9	1.404395
C8	C15	1.502799
C9	C16	1.502247
C9	C11	1.398641
C10	C13	1.521353
C10	H27	1.092922
C10	H28	1.092428
C11	C14	1.390191
C12	C14	1.382441
C12	H29	1.084039
C13	H30	1.099744
C13	H31	1.097472
C14	H32	1.082130
C15	H33	1.091615
C15	H35	1.092848
C15	H34	1.087273
C16	H37	1.093124
C16	H36	1.086751
C16	H38	1.091385
C17	H39	1.091648
C17	H40	1.091203
C17	C18	1.520308
C18	H42	1.091138
C18	H41	1.089886
C19	H44	1.092319
C19	C24	1.518086
C19	H45	1.099125
C20	C21	1.409319
C21	C22	1.380643
C22	C23	1.500753
C23	H47	1.093179
C23	H46	1.095061
C23	C25	1.517485
C24	H50	1.090797
C24	H49	1.091506
C24	H48	1.091231
C25	H51	1.089168
C25	H53	1.090389
C25	H52	1.089843
C26	H54	1.084840

Solvation input


CPCM Dielectric	-0.02630880Eh
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	-1554.03755678	Eh
Nuclear Repulsion	2699.32005941	Eh
Electronic Energy	-4253.35761619	Eh
One Electron Energy	-7490.47287734	Eh
Two Electron Energy	3237.11526115	Eh
Potential Energy	-3102.42868556	Eh
Kinetic Energy	1548.39112878	Eh
Virial Ratio	2.00364664
Dispersion correction	-0.032906460	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.10743	19.70838	0.60095
y	4.49371	-4.94234	-0.44863
z	5.73524	-4.35696	1.37828
μ [Debye]			3.98833

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.03755678	Eh
Final Single Point Energy	-1554.07046324
CPCM Dielectric	-0.0263088	Eh
Nuclear Repulsion	2699.32005941	Eh
Dispersion correction	-0.032906460	Eh

Report data

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