Pyrimidifen_CONF225_octanol

Title:	Pyrimidifen_CONF225_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345765
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_CONF225_octanol
Cl	-0.374588	-1.834508	0.792887
O	3.034880	1.834796	0.452583
O	-3.194628	0.608733	1.255085
N	2.471873	-1.056099	0.253153
N	2.388979	-1.471744	-2.006160
N	0.421976	-2.245073	-3.064760
C	-1.086656	2.290487	0.048635
C	-0.454443	2.473286	1.285695
C	0.935790	2.299959	1.405079
C	-2.571579	2.430257	-0.171250
C	1.689111	1.938575	0.282577
C	-0.303143	1.937407	-1.045854
C	-3.327822	1.117765	-0.046758
C	1.064084	1.763473	-0.947145
C	-1.216817	2.852369	2.524927
C	1.595502	2.500445	2.740521
C	3.805038	0.958279	-0.351354
C	3.788001	-0.465058	0.182704
C	-3.853268	-0.621468	1.442713
C	1.777466	-1.453061	-0.821150
C	0.424477	-1.848413	-0.741879
C	-0.229726	-2.232747	-1.891838
C	-1.657292	-2.683448	-1.904631
C	-3.638790	-1.085656	2.863957
C	-1.785852	-4.162314	-1.545624
C	1.683715	-1.869085	-3.048593
H	-2.746628	2.797353	-1.185710
H	-3.016895	3.173375	0.492475
H	-0.774091	1.800689	-2.012982
H	-2.941566	0.399679	-0.785905
H	-4.386610	1.283559	-0.294239
H	1.622713	1.504589	-1.836064
H	-2.280087	2.983912	2.350459
H	-1.113322	2.091875	3.302283
H	-0.841702	3.785328	2.951332
H	1.218402	1.790578	3.481003
H	2.674270	2.380227	2.698622
H	1.397366	3.497829	3.138465
H	3.507996	0.985835	-1.400856
H	4.829990	1.330053	-0.304313
H	4.198298	-0.483261	1.192168
H	4.444638	-1.074728	-0.439733
H	1.982810	-0.972915	1.129297
H	-3.474347	-1.373968	0.737149
H	-4.928966	-0.517935	1.240314
H	-2.052270	-2.515523	-2.907048
H	-2.256808	-2.083037	-1.218087
H	-2.579388	-1.218086	3.088954
H	-4.052518	-0.376046	3.582128
H	-4.134607	-2.044026	3.020517
H	-2.828871	-4.475342	-1.597390
H	-1.216834	-4.786141	-2.235675
H	-1.428726	-4.365524	-0.535868
H	2.206363	-1.882245	-3.999068

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	1.730377
O2	C17	1.416947
O2	C11	1.360429
O3	C13	1.404154
O3	C19	1.407979
N4	C18	1.444467
N4	H43	1.006842
N4	C20	1.339368
N5	C20	1.333621
N5	C26	1.319827
N6	C22	1.341869
N6	C26	1.316668
C7	C8	1.401223
C7	C10	1.507608
C7	C12	1.391569
C8	C9	1.406073
C8	C15	1.503534
C9	C16	1.502937
C9	C11	1.399322
C10	H27	1.092946
C10	C13	1.519881
C10	H28	1.091358
C11	C14	1.390516
C12	C14	1.381776
C12	H29	1.084353
C13	H31	1.099894
C13	H30	1.100536
C14	H32	1.081325
C15	H35	1.092220
C15	H34	1.092403
C15	H33	1.085489
C16	H38	1.091967
C16	H37	1.086254
C16	H36	1.092899
C17	H40	1.091309
C17	H39	1.091076
C17	C18	1.520328
C18	H41	1.089813
C18	H42	1.091008
C19	C24	1.510432
C19	H45	1.099459
C19	H44	1.098935
C20	C21	1.411795
C21	C22	1.377715
C22	C23	1.497077
C23	C25	1.527239
C23	H46	1.090434
C23	H47	1.091447
C24	H49	1.091094
C24	H48	1.091098
C24	H50	1.090330
C25	H53	1.090156
C25	H52	1.090464
C25	H51	1.090209
C26	H54	1.084775

Solvation input


CPCM Dielectric	-0.02694848Eh
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	-1554.03908666	Eh
Nuclear Repulsion	2734.15977165	Eh
Electronic Energy	-4288.19885831	Eh
One Electron Energy	-7561.15578130	Eh
Two Electron Energy	3272.95692300	Eh
Potential Energy	-3102.43414485	Eh
Kinetic Energy	1548.39505819	Eh
Virial Ratio	2.00364508
Dispersion correction	-0.033165057	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.18005	16.99719	-0.18286
y	5.15621	-5.50075	-0.34453
z	9.67962	-9.02809	0.65153
μ [Debye]			1.93016

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.03908666	Eh
Final Single Point Energy	-1554.07225172
CPCM Dielectric	-0.02694848	Eh
Nuclear Repulsion	2734.15977165	Eh
Dispersion correction	-0.033165057	Eh

Report data

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