Pyrimidifen_CONF209_water

Title:	Pyrimidifen_CONF209_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345647
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_CONF209_water
Cl	3.363406	-2.825917	-0.425462
O	2.443617	1.577569	-1.118142
O	-5.259638	2.253260	-0.479380
N	3.353593	-0.155609	0.946981
N	1.251596	-0.403169	1.871482
N	-0.043493	-2.355893	1.536015
C	-1.589405	1.460831	-0.121256
C	-1.044727	0.543492	-1.031278
C	0.323237	0.582236	-1.340991
C	-3.044685	1.463878	0.266318
C	1.126700	1.572937	-0.768205
C	-0.759923	2.438090	0.418256
C	-3.872186	2.267569	-0.735601
C	0.583523	2.511493	0.098007
C	-1.895004	-0.506978	-1.689661
C	0.914388	-0.425396	-2.285304
C	3.409858	2.034613	-0.186833
C	3.398908	1.276426	1.135662
C	-5.649654	3.015099	0.647875
C	2.238735	-0.888919	1.116708
C	2.097656	-2.179518	0.564721
C	0.943275	-2.894896	0.803915
C	0.715300	-4.269350	0.255256
C	-7.157541	3.086400	0.698782
C	0.186051	-4.243029	-1.176991
C	0.172778	-1.145360	2.014374
H	-3.137716	1.904499	1.261322
H	-3.442313	0.449663	0.339762
H	-1.174407	3.160957	1.111263
H	-3.740835	1.849689	-1.737166
H	-3.496557	3.299859	-0.766477
H	1.193498	3.290679	0.536612
H	-1.769307	-0.495047	-2.773381
H	-1.623792	-1.511535	-1.355944
H	-2.955507	-0.380321	-1.489960
H	1.989399	-0.530884	-2.162373
H	0.476660	-1.412604	-2.143563
H	0.736241	-0.147987	-3.327837
H	4.366152	1.888320	-0.690241
H	3.314966	3.106388	0.014258
H	2.562744	1.570730	1.763096
H	4.307987	1.551516	1.673900
H	4.057794	-0.535107	0.332477
H	-5.225402	4.026218	0.585468
H	-5.272127	2.569900	1.575907
H	-0.007589	-4.770481	0.898915
H	1.636579	-4.851901	0.295467
H	-7.567125	3.577755	-0.184596
H	-7.601841	2.093261	0.778695
H	-7.467937	3.658640	1.573030
H	-0.750321	-3.688230	-1.242709
H	0.897377	-3.786045	-1.864544
H	-0.004094	-5.258438	-1.523903
H	-0.625961	-0.711703	2.605739

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	1.732171
O2	C17	1.417691
O2	C11	1.362625
O3	C19	1.415350
O3	C13	1.410984
N4	C18	1.445122
N4	H43	1.008728
N4	C20	1.345161
N5	C26	1.317237
N5	C20	1.334196
N6	C26	1.319466
N6	C22	1.341717
C7	C8	1.402257
C7	C10	1.506009
C7	C12	1.390737
C8	C15	1.503305
C8	C9	1.403121
C9	C11	1.398258
C9	C16	1.502168
C10	H28	1.091849
C10	C13	1.527913
C10	H27	1.092170
C11	C14	1.387895
C12	H29	1.083786
C12	C14	1.383038
C13	H30	1.093165
C13	H31	1.098942
C14	H32	1.082393
C15	H34	1.092729
C15	H33	1.091050
C15	H35	1.086549
C16	H36	1.087147
C16	H37	1.089163
C16	H38	1.093420
C17	H40	1.094598
C17	H39	1.090559
C17	C18	1.524454
C18	H41	1.086029
C18	H42	1.091696
C19	H45	1.096345
C19	C24	1.510430
C19	H44	1.098292
C20	C21	1.410758
C21	C22	1.378976
C22	C23	1.497372
C23	H47	1.090751
C23	C25	1.527131
C23	H46	1.089953
C24	H50	1.090006
C24	H49	1.090923
C24	H48	1.090663
C25	H52	1.089747
C25	H51	1.090373
C25	H53	1.089752
C26	H54	1.084322

Solvation input


CPCM Dielectric	-0.03467674Eh
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	-1554.02683532	Eh
Nuclear Repulsion	2656.49852110	Eh
Electronic Energy	-4210.52535641	Eh
One Electron Energy	-7405.67814707	Eh
Two Electron Energy	3195.15279066	Eh
Potential Energy	-3102.42954171	Eh
Kinetic Energy	1548.40270639	Eh
Virial Ratio	2.00363221
Dispersion correction	-0.033293741	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.01853	34.67020	1.65167
y	13.22203	-12.43323	0.78880
z	-4.88554	5.10506	0.21951
μ [Debye]			4.68575

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.02683532	Eh
Final Single Point Energy	-1554.06012906
CPCM Dielectric	-0.03467674	Eh
Nuclear Repulsion	2656.4985211	Eh
Dispersion correction	-0.033293741	Eh

Report data

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