Pyrimidifen_CONF504_octanol

Title:	Pyrimidifen_CONF504_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345707
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_CONF504_octanol
Cl	-0.126087	-0.543657	-2.168074
O	3.145876	1.881816	0.833370
O	-4.404948	0.136051	0.492625
N	2.731510	-0.112079	-1.326665
N	2.928827	-2.114076	-0.214489
N	1.131554	-3.640732	-0.059608
C	-0.944315	1.335754	1.393867
C	-0.449545	2.459388	0.718295
C	0.930603	2.611558	0.507481
C	-2.415212	1.081816	1.595059
C	1.814858	1.646666	1.001389
C	-0.035135	0.392075	1.861956
C	-3.054434	0.498927	0.334079
C	1.328352	0.538599	1.685518
C	-1.368795	3.521562	0.183066
C	1.443902	3.808375	-0.242018
C	4.035472	0.805690	0.589319
C	4.016150	0.359621	-0.864231
C	-5.309400	1.218037	0.561384
C	2.183107	-1.269151	-0.929791
C	0.853873	-1.621403	-1.235316
C	0.350816	-2.820186	-0.771689
C	-1.068246	-3.232473	-1.033513
C	-6.718932	0.677857	0.486703
C	-1.445654	-4.598566	-0.489562
C	2.367405	-3.243866	0.168537
H	-2.932875	1.995335	1.897200
H	-2.547612	0.368709	2.412718
H	-0.402158	-0.480768	2.389873
H	-2.523565	-0.416381	0.059980
H	-2.937837	1.198147	-0.506427
H	1.994123	-0.211537	2.091229
H	-2.398558	3.393195	0.507811
H	-1.054975	4.517877	0.500239
H	-1.376223	3.530740	-0.909658
H	0.889667	3.965806	-1.168783
H	1.339240	4.725277	0.344082
H	2.494270	3.715418	-0.505599
H	5.032691	1.184012	0.819262
H	3.855224	-0.038934	1.256381
H	4.772524	-0.416155	-0.992962
H	4.299413	1.191154	-1.508913
H	2.136907	0.560276	-1.782867
H	-5.130212	1.919643	-0.265451
H	-5.181906	1.786317	1.491330
H	-1.251632	-3.198524	-2.111886
H	-1.730377	-2.470006	-0.609652
H	-6.897655	0.153984	-0.453602
H	-6.926048	-0.010809	1.307520
H	-7.435366	1.497145	0.553678
H	-2.490933	-4.805570	-0.718833
H	-0.846260	-5.393527	-0.933739
H	-1.325627	-4.655876	0.591948
H	2.995683	-3.918899	0.740266

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	1.729710
O2	C17	1.417388
O2	C11	1.362033
O3	C13	1.407375
O3	C19	1.411898
N4	C18	1.444523
N4	C20	1.340549
N4	H43	1.006844
N5	C26	1.318457
N5	C20	1.334786
N6	C22	1.337874
N6	C26	1.317908
C7	C10	1.506154
C7	C8	1.401338
C7	C12	1.391490
C8	C15	1.503231
C8	C9	1.404424
C9	C11	1.398881
C9	C16	1.502530
C10	H27	1.092603
C10	H28	1.092986
C10	C13	1.529194
C11	C14	1.390156
C12	H29	1.084093
C12	C14	1.382641
C13	H30	1.093042
C13	H31	1.099524
C14	H32	1.081923
C15	H35	1.092788
C15	H34	1.091662
C15	H33	1.087359
C16	H36	1.091263
C16	H37	1.093241
C16	H38	1.086917
C17	H39	1.091076
C17	H40	1.091261
C17	C18	1.520578
C18	H41	1.091101
C18	H42	1.089633
C19	C24	1.511341
C19	H45	1.097268
C19	H44	1.099098
C20	C21	1.408648
C21	C22	1.380253
C22	C23	1.500756
C23	H46	1.094382
C23	C25	1.518068
C23	H47	1.095186
C24	H50	1.090411
C24	H48	1.091127
C24	H49	1.091283
C25	H51	1.089965
C25	H52	1.090197
C25	H53	1.089658
C26	H54	1.085024

Solvation input


CPCM Dielectric	-0.02662128Eh
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	-1554.03773722	Eh
Nuclear Repulsion	2667.42895892	Eh
Electronic Energy	-4221.46669614	Eh
One Electron Energy	-7426.92880025	Eh
Two Electron Energy	3205.46210411	Eh
Potential Energy	-3102.42516049	Eh
Kinetic Energy	1548.38742326	Eh
Virial Ratio	2.00364916
Dispersion correction	-0.031638512	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.00062	24.19669	0.19608
y	10.43001	-8.91498	1.51503
z	7.61605	-8.34687	-0.73082
μ [Debye]			4.30448

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.03773722	Eh
Final Single Point Energy	-1554.06937573
CPCM Dielectric	-0.02662128	Eh
Nuclear Repulsion	2667.42895892	Eh
Dispersion correction	-0.031638512	Eh

Report data

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