Pyrimidifen_CONF271_water

Title:	Pyrimidifen_CONF271_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345627
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_CONF271_water
Cl	-0.133054	-0.082851	-2.013438
O	3.215442	1.594307	1.138223
O	-4.476879	0.782298	0.178486
N	2.769122	-0.053573	-1.318031
N	2.851605	-2.235230	-0.585244
N	0.935469	-3.622672	-0.578850
C	-0.933618	1.316066	1.380454
C	-0.318320	2.439993	0.814033
C	1.078749	2.499841	0.691694
C	-2.429571	1.176232	1.490022
C	1.856211	1.447253	1.183204
C	-0.127658	0.277625	1.835636
C	-3.066448	0.825180	0.145217
C	1.251968	0.335731	1.756581
C	-1.124756	3.601535	0.304738
C	1.720454	3.686185	0.030464
C	4.029373	0.493050	0.763261
C	4.054890	0.275849	-0.740374
C	-5.012794	-0.345358	0.844953
C	2.144690	-1.219275	-1.080289
C	0.771636	-1.404091	-1.357619
C	0.190239	-2.620793	-1.076307
C	-1.269404	-2.906400	-1.240591
C	-6.501473	-0.403821	0.593615
C	-1.960081	-3.012064	0.117554
C	2.209186	-3.369415	-0.372426
H	-2.885989	2.092889	1.873113
H	-2.653207	0.393272	2.218246
H	-0.589769	-0.596896	2.278771
H	-2.662153	-0.130203	-0.213580
H	-2.802940	1.580688	-0.598440
H	1.840946	-0.480889	2.153175
H	-1.114289	3.646441	-0.787139
H	-2.166054	3.558849	0.614837
H	-0.722332	4.551658	0.659353
H	2.770801	3.519650	-0.193633
H	1.222269	3.928272	-0.909375
H	1.659596	4.580286	0.656057
H	5.039156	0.742084	1.091873
H	3.739852	-0.421483	1.284222
H	4.778257	-0.508003	-0.962593
H	4.405972	1.178959	-1.238062
H	2.186355	0.732838	-1.559244
H	-4.821688	-0.296198	1.923585
H	-4.533605	-1.263833	0.479951
H	-1.374783	-3.851777	-1.776285
H	-1.757670	-2.144470	-1.845222
H	-7.005676	0.490757	0.961560
H	-6.724251	-0.512173	-0.468552
H	-6.928590	-1.261633	1.113077
H	-1.839916	-2.095741	0.696783
H	-3.027834	-3.187361	-0.013249
H	-1.555359	-3.835591	0.704824
H	2.805999	-4.183091	0.024804

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	1.730387
O2	C17	1.419805
O2	C11	1.367902
O3	C13	1.411475
O3	C19	1.415271
N4	C18	1.447552
N4	C20	1.343614
N4	H43	1.008089
N5	C26	1.320746
N5	C20	1.333028
N6	C26	1.314954
N6	C22	1.344096
C7	C8	1.400941
C7	C10	1.506464
C7	C12	1.391087
C8	C9	1.403692
C8	C15	1.502964
C9	C11	1.397845
C9	C16	1.502139
C10	H27	1.093314
C10	H28	1.092405
C10	C13	1.528840
C11	C14	1.389011
C12	C14	1.383110
C12	H29	1.083837
C13	H30	1.097701
C13	H31	1.092362
C14	H32	1.082151
C15	H34	1.087329
C15	H33	1.092850
C15	H35	1.091069
C16	H37	1.090913
C16	H38	1.092926
C16	H36	1.086822
C17	H39	1.090718
C17	C18	1.519456
C17	H40	1.091601
C18	H41	1.089525
C18	H42	1.089293
C19	H44	1.096533
C19	H45	1.098383
C19	C24	1.510879
C20	C21	1.412921
C21	C22	1.377506
C22	C23	1.496368
C23	H47	1.088356
C23	H46	1.091701
C23	C25	1.527337
C24	H50	1.090005
C24	H49	1.090674
C24	H48	1.090813
C25	H52	1.089924
C25	H51	1.090685
C25	H53	1.089441
C26	H54	1.084457

Solvation input


CPCM Dielectric	-0.03106675Eh
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	-1554.02629720	Eh
Nuclear Repulsion	2714.49060431	Eh
Electronic Energy	-4268.51690152	Eh
One Electron Energy	-7520.46368538	Eh
Two Electron Energy	3251.94678386	Eh
Potential Energy	-3102.43064273	Eh
Kinetic Energy	1548.40434553	Eh
Virial Ratio	2.00363080
Dispersion correction	-0.034415617	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.04172	23.39481	0.35309
y	6.23926	-5.80142	0.43785
z	10.62164	-10.75719	-0.13555
μ [Debye]			1.47064

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.0262972	Eh
Final Single Point Energy	-1554.06071282
CPCM Dielectric	-0.03106675	Eh
Nuclear Repulsion	2714.49060431	Eh
Dispersion correction	-0.034415617	Eh

Report data

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