Pyrimidifen_CONF143_water

Title:	Pyrimidifen_CONF143_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345670
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_CONF143_water
Cl	2.842241	-2.820943	-0.614681
O	2.848821	1.594847	-0.763076
O	-4.672264	1.592842	1.007957
N	3.118112	-0.446977	1.201346
N	0.882745	-0.373026	1.785609
N	-0.702476	-1.873609	0.870253
C	-1.235925	2.272430	-0.377783
C	-0.742941	1.332398	-1.294974
C	0.637405	1.107466	-1.407925
C	-2.707734	2.505155	-0.162818
C	1.517902	1.840911	-0.605125
C	-0.328541	2.986281	0.396681
C	-3.299365	1.419354	0.735089
C	1.036185	2.788031	0.288388
C	-1.664643	0.531729	-2.171240
C	1.152977	0.093794	-2.389209
C	3.730992	1.777548	0.331049
C	3.385344	0.931027	1.551198
C	-5.529878	1.223094	-0.055223
C	1.868159	-0.937840	1.085511
C	1.572190	-2.054935	0.278783
C	0.265576	-2.483145	0.170335
C	-0.137301	-3.634200	-0.696865
C	-6.960643	1.289840	0.425011
C	0.050347	-4.972839	0.013801
C	-0.330865	-0.863636	1.633586
H	-3.241964	2.549362	-1.114369
H	-2.852257	3.474958	0.318746
H	-0.697055	3.720583	1.103296
H	-2.786873	1.442581	1.700484
H	-3.117732	0.427346	0.298817
H	1.707744	3.371793	0.904460
H	-1.626650	-0.531636	-1.922341
H	-2.703171	0.842486	-2.089528
H	-1.384074	0.615516	-3.222708
H	1.084301	0.465949	-3.414768
H	2.191155	-0.171342	-2.211182
H	0.572557	-0.828468	-2.353825
H	4.708447	1.486326	-0.055156
H	3.805225	2.827426	0.632132
H	2.528998	1.326439	2.089019
H	4.236138	0.983628	2.232516
H	3.821793	-0.880893	0.622136
H	-5.292706	0.206055	-0.394732
H	-5.398228	1.884566	-0.919902
H	0.431116	-3.628428	-1.627808
H	-1.186697	-3.504863	-0.961732
H	-7.634065	1.010511	-0.385125
H	-7.136444	0.605460	1.255732
H	-7.228378	2.297059	0.746391
H	-0.536561	-5.017943	0.931148
H	-0.274484	-5.790570	-0.629104
H	1.093955	-5.149639	0.273464
H	-1.112583	-0.380513	2.209736

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	1.731495
O2	C17	1.417291
O2	C11	1.362660
O3	C19	1.415121
O3	C13	1.410463
N4	C20	1.347867
N4	H43	1.009423
N4	C18	1.446618
N5	C20	1.334239
N5	C26	1.317823
N6	C26	1.319400
N6	C22	1.341098
C7	C12	1.390224
C7	C10	1.505521
C7	C8	1.402830
C8	C15	1.502813
C8	C9	1.403106
C9	C16	1.502086
C9	C11	1.399180
C10	H27	1.092156
C10	H28	1.092387
C10	C13	1.528145
C11	C14	1.388327
C12	H29	1.083654
C12	C14	1.383296
C13	H30	1.093241
C13	H31	1.098819
C14	H32	1.082273
C15	H33	1.092767
C15	H34	1.087100
C15	H35	1.091478
C16	H36	1.093155
C16	H38	1.090278
C16	H37	1.086188
C17	C18	1.524741
C17	H40	1.094717
C17	H39	1.090588
C18	H42	1.091243
C18	H41	1.085786
C19	H45	1.096607
C19	C24	1.510685
C19	H44	1.098128
C20	C21	1.409365
C21	C22	1.379262
C22	C23	1.496420
C23	H46	1.090773
C23	C25	1.527158
C23	H47	1.090007
C24	H50	1.090622
C24	H48	1.089882
C24	H49	1.090587
C25	H52	1.089737
C25	H53	1.089863
C25	H51	1.089964
C26	H54	1.084638

Solvation input


CPCM Dielectric	-0.03447620Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1554.02756532	Eh
Nuclear Repulsion	2692.80733991	Eh
Electronic Energy	-4246.83490522	Eh
One Electron Energy	-7478.24064404	Eh
Two Electron Energy	3231.40573881	Eh
Potential Energy	-3102.42701949	Eh
Kinetic Energy	1548.39945417	Eh
Virial Ratio	2.00363479
Dispersion correction	-0.034137731	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.90832	31.36592	1.45761
y	7.05808	-7.13880	-0.08072
z	-4.96760	4.21932	-0.74828
μ [Debye]			4.16967

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.02756532	Eh
Final Single Point Energy	-1554.06170305
CPCM Dielectric	-0.0344762	Eh
Nuclear Repulsion	2692.80733991	Eh
Dispersion correction	-0.034137731	Eh

Report data

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