Pyrimidifen_CONF78_octanol

Title:	Pyrimidifen_CONF78_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345691
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_CONF78_octanol
Cl	2.451076	-2.697761	-1.199217
O	3.022823	1.869430	-0.272006
O	-4.658676	1.608079	0.483546
N	2.844699	-0.659614	0.977502
N	0.627062	-0.597082	1.605408
N	-1.034484	-1.841263	0.477004
C	-1.091004	2.436903	-0.188740
C	-0.482130	1.724811	-1.233247
C	0.906464	1.526295	-1.237937
C	-2.582452	2.629579	-0.098119
C	1.678236	2.063181	-0.202791
C	-0.288841	2.954506	0.822521
C	-3.267088	1.388768	0.456599
C	1.083807	2.782000	0.823983
C	-1.289437	1.139279	-2.358860
C	1.560955	0.748664	-2.343698
C	3.756564	1.632497	0.914008
C	3.206666	0.492439	1.767709
C	-5.428547	0.438371	0.656281
C	1.580532	-1.078565	0.807475
C	1.223597	-2.022510	-0.180088
C	-0.102117	-2.372804	-0.327263
C	-0.572933	-3.368484	-1.340750
C	-5.285810	-0.210545	2.020232
C	-0.446056	-4.797261	-0.816830
C	-0.610157	-0.995234	1.394750
H	-3.013175	2.878078	-1.070807
H	-2.795386	3.476059	0.559377
H	-0.748609	3.512311	1.630134
H	-2.875803	1.183706	1.461560
H	-3.027782	0.512828	-0.162966
H	1.676718	3.210296	1.622432
H	-2.318690	1.489654	-2.368084
H	-0.858812	1.386629	-3.330414
H	-1.324779	0.048229	-2.300015
H	2.542445	0.377141	-2.060183
H	0.962050	-0.110617	-2.643414
H	1.698132	1.363862	-3.237585
H	4.763048	1.390128	0.569241
H	3.841414	2.530629	1.535593
H	2.333963	0.803579	2.335136
H	3.978782	0.227446	2.494473
H	3.546726	-1.016680	0.347883
H	-5.185347	-0.294832	-0.125676
H	-6.467424	0.737715	0.499829
H	-0.017755	-3.263810	-2.273928
H	-1.618581	-3.152487	-1.561962
H	-5.995366	-1.035187	2.105321
H	-4.289408	-0.624123	2.183667
H	-5.500188	0.496657	2.823208
H	0.590179	-5.058431	-0.601639
H	-1.023688	-4.932451	0.098122
H	-0.820174	-5.507485	-1.554282
H	-1.362082	-0.583293	2.059355

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	1.732424
O2	C11	1.360237
O2	C17	1.414617
O3	C13	1.409021
O3	C19	1.410941
N4	C18	1.443147
N4	H43	1.008344
N4	C20	1.342590
N5	C20	1.333277
N5	C26	1.316667
N6	C26	1.318361
N6	C22	1.341152
C7	C8	1.403138
C7	C10	1.506570
C7	C12	1.390693
C8	C9	1.402720
C8	C15	1.503861
C9	C11	1.398358
C9	C16	1.501924
C10	H28	1.092781
C10	C13	1.521858
C10	H27	1.092427
C11	C14	1.387196
C12	C14	1.383446
C12	H29	1.083869
C13	H30	1.097771
C13	H31	1.099272
C14	H32	1.082821
C15	H34	1.091117
C15	H33	1.087295
C15	H35	1.093207
C16	H38	1.093764
C16	H37	1.089441
C16	H36	1.087075
C17	C18	1.526737
C17	H40	1.095540
C17	H39	1.091154
C18	H41	1.086458
C18	H42	1.092964
C19	C24	1.517178
C19	H44	1.099177
C19	H45	1.092405
C20	C21	1.411990
C21	C22	1.379088
C22	C23	1.496731
C23	H47	1.090399
C23	C25	1.527087
C23	H46	1.090871
C24	H50	1.091267
C24	H49	1.091135
C24	H48	1.091212
C25	H51	1.090092
C25	H52	1.090446
C25	H53	1.090054
C26	H54	1.084798

Solvation input


CPCM Dielectric	-0.02827618Eh
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	-1554.03534180	Eh
Nuclear Repulsion	2716.28461151	Eh
Electronic Energy	-4270.31995331	Eh
One Electron Energy	-7525.10905073	Eh
Two Electron Energy	3254.78909742	Eh
Potential Energy	-3102.43338354	Eh
Kinetic Energy	1548.39804174	Eh
Virial Ratio	2.00364073
Dispersion correction	-0.034515456	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.76610	26.27785	1.51175
y	3.56150	-4.27621	-0.71471
z	1.06919	-0.86141	0.20778
μ [Debye]			4.28305

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.0353418	Eh
Final Single Point Energy	-1554.06985725
CPCM Dielectric	-0.02827618	Eh
Nuclear Repulsion	2716.28461151	Eh
Dispersion correction	-0.034515456	Eh

Report data

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