Pyrimidifen_CONF132_water

Title:	Pyrimidifen_CONF132_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345673
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_CONF132_water
Cl	0.406804	-1.994544	1.619897
O	3.121264	1.851279	-0.287610
O	-4.269153	0.522204	1.467294
N	3.015058	-1.011629	0.508739
N	2.347226	-1.091023	-1.700413
N	0.150348	-1.715309	-2.319561
C	-0.903899	1.947121	0.777032
C	-0.502866	2.078004	-0.559063
C	0.857875	2.028350	-0.901675
C	-2.346672	1.926526	1.208009
C	1.815087	1.848395	0.104038
C	0.075309	1.767632	1.745900
C	-2.932302	0.536696	1.016487
C	1.419942	1.719294	1.429683
C	-1.504004	2.257131	-1.664913
C	1.265728	2.185628	-2.339941
C	4.118902	1.218098	0.495046
C	4.224221	-0.273924	0.221547
C	-4.955059	-0.683676	1.191162
C	2.060056	-1.252528	-0.407396
C	0.774078	-1.707604	-0.047801
C	-0.166846	-1.926691	-1.034861
C	-1.545279	-2.428126	-0.724325
C	-4.521716	-1.855220	2.052717
C	-2.573746	-2.174729	-1.812769
C	1.383536	-1.322334	-2.568639
H	-2.944576	2.661216	0.664520
H	-2.406376	2.195290	2.265340
H	-0.220425	1.660388	2.782715
H	-2.316097	-0.184263	1.568597
H	-2.883960	0.252278	-0.044316
H	2.135893	1.582045	2.227589
H	-2.516584	2.403068	-1.297763
H	-1.259086	3.119081	-2.287855
H	-1.522704	1.387656	-2.326573
H	0.687261	1.529662	-2.991765
H	1.090738	3.205893	-2.690079
H	2.315312	1.963497	-2.506444
H	5.063697	1.682268	0.209652
H	3.988076	1.407169	1.562140
H	5.029879	-0.665015	0.844615
H	4.507799	-0.449862	-0.812359
H	2.724268	-1.014421	1.474719
H	-4.849878	-0.944575	0.129523
H	-6.012799	-0.475898	1.364782
H	-1.888485	-1.985224	0.210213
H	-1.473222	-3.502344	-0.523376
H	-3.488666	-2.152960	1.868582
H	-4.628245	-1.628156	3.114273
H	-5.151042	-2.718312	1.832065
H	-3.551516	-2.518264	-1.475881
H	-2.659583	-1.112343	-2.044012
H	-2.337778	-2.699898	-2.736039
H	1.641421	-1.177679	-3.612078

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	1.731601
O2	C17	1.417304
O2	C11	1.363633
O3	C13	1.410889
O3	C19	1.414518
N4	C20	1.345126
N4	C18	1.445255
N4	H43	1.008803
N5	C20	1.334333
N5	C26	1.317581
N6	C26	1.318037
N6	C22	1.340055
C7	C10	1.505908
C7	C8	1.401109
C7	C12	1.389162
C8	C15	1.502421
C8	C9	1.404089
C9	C11	1.400035
C9	C16	1.503226
C10	H27	1.092080
C10	C13	1.520286
C10	H28	1.092588
C11	C14	1.389295
C12	H29	1.083488
C12	C14	1.382161
C13	H30	1.097413
C13	H31	1.099333
C14	H32	1.080776
C15	H34	1.091329
C15	H35	1.092763
C15	H33	1.086929
C16	H38	1.085676
C16	H37	1.092776
C16	H36	1.090775
C17	H39	1.090661
C17	H40	1.091583
C17	C18	1.520534
C18	H41	1.090986
C18	H42	1.086431
C19	H45	1.091847
C19	H44	1.098275
C19	C24	1.517425
C20	C21	1.410724
C21	C22	1.381168
C22	C23	1.499316
C23	H47	1.095225
C23	C25	1.518771
C23	H46	1.089639
C24	H48	1.090755
C24	H49	1.090783
C24	H50	1.090718
C25	H53	1.088077
C25	H52	1.090644
C25	H51	1.089745
C26	H54	1.084525

Solvation input


CPCM Dielectric	-0.03481213Eh
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	-1554.02659581	Eh
Nuclear Repulsion	2770.19285961	Eh
Electronic Energy	-4324.21945543	Eh
One Electron Energy	-7632.73020875	Eh
Two Electron Energy	3308.51075333	Eh
Potential Energy	-3102.43622217	Eh
Kinetic Energy	1548.40962635	Eh
Virial Ratio	2.00362757
Dispersion correction	-0.036764403	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.21552	23.10266	0.88714
y	5.30167	-5.95056	-0.64889
z	-5.33851	6.47344	1.13493
μ [Debye]			4.01582

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.02659581	Eh
Final Single Point Energy	-1554.06336022
CPCM Dielectric	-0.03481213	Eh
Nuclear Repulsion	2770.19285961	Eh
Dispersion correction	-0.036764403	Eh

Report data

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