Pyrimidifen_CONF351_gas

Title:	Pyrimidifen_CONF351_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345855
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_CONF351_gas
Cl	0.122494	-1.638295	1.110805
O	3.171825	2.094140	0.083954
O	-4.361199	0.438512	0.800998
N	2.869222	-0.833647	0.265230
N	2.638671	-1.485401	-1.924710
N	0.650255	-2.473688	-2.732589
C	-0.982458	1.902580	0.260166
C	-0.222745	2.191102	1.399142
C	1.177478	2.228493	1.330830
C	-2.485412	1.807916	0.279795
C	1.813955	1.990710	0.109659
C	-0.314563	1.666803	-0.935148
C	-2.961715	0.471352	0.826539
C	1.062650	1.713230	-1.025089
C	-0.871947	2.452485	2.729988
C	1.979376	2.527928	2.566673
C	3.929604	1.196881	-0.697792
C	4.109781	-0.148123	-0.006016
C	-4.892008	-0.792984	1.208097
C	2.113566	-1.374429	-0.708795
C	0.795494	-1.821071	-0.473350
C	0.084830	-2.363884	-1.522130
C	-1.337059	-2.828781	-1.426067
C	-6.401322	-0.733650	1.131826
C	-2.257938	-1.964304	-2.284021
C	1.880878	-2.033539	-2.859068
H	-2.867296	1.922397	-0.737396
H	-2.932489	2.618786	0.859562
H	-0.887821	1.447793	-1.828426
H	-2.581602	0.318523	1.848540
H	-2.535728	-0.341035	0.219908
H	1.533848	1.540788	-1.983275
H	-1.954346	2.524554	2.665352
H	-0.645284	1.658282	3.445555
H	-0.513645	3.383351	3.172398
H	3.047012	2.421703	2.399396
H	1.809498	3.549976	2.912963
H	1.702280	1.869689	3.392583
H	3.509015	1.048349	-1.694653
H	4.908137	1.662449	-0.829331
H	4.617256	-0.006685	0.949029
H	4.749532	-0.778547	-0.625099
H	2.412361	-0.633779	1.138374
H	-4.577158	-1.033470	2.235005
H	-4.514591	-1.607252	0.569903
H	-1.681747	-2.836406	-0.393249
H	-1.374420	-3.860145	-1.783336
H	-6.831765	-1.684090	1.446942
H	-6.797531	0.046920	1.780808
H	-6.736168	-0.532338	0.114556
H	-3.287952	-2.313008	-2.213466
H	-2.238324	-0.923031	-1.960262
H	-1.955335	-1.998125	-3.329043
H	2.330518	-2.124577	-3.842298

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	1.730862
O2	C17	1.410826
O2	C11	1.362046
O3	C13	1.400102
O3	C19	1.401453
N4	C18	1.443088
N4	H43	1.005510
N4	C20	1.346175
N5	C20	1.329097
N5	C26	1.322018
N6	C22	1.340512
N6	C26	1.313073
C7	C12	1.389406
C7	C10	1.506060
C7	C8	1.399169
C8	C9	1.402387
C8	C15	1.503641
C9	C16	1.503333
C9	C11	1.397463
C10	H28	1.092482
C10	C13	1.520591
C10	H27	1.092529
C11	C14	1.388923
C12	C14	1.380927
C12	H29	1.083760
C13	H31	1.099745
C13	H30	1.101058
C14	H32	1.081612
C15	H35	1.091155
C15	H34	1.092781
C15	H33	1.086720
C16	H37	1.092409
C16	H36	1.085869
C16	H38	1.091874
C17	H39	1.092103
C17	H40	1.091596
C17	C18	1.523172
C18	H42	1.090862
C18	H41	1.090709
C19	H44	1.100683
C19	H45	1.101257
C19	C24	1.512404
C20	C21	1.411466
C21	C22	1.378270
C22	C23	1.499042
C23	H46	1.088844
C23	H47	1.092130
C23	C25	1.526900
C24	H50	1.089719
C24	H48	1.089915
C24	H49	1.089701
C25	H53	1.088478
C25	H52	1.090621
C25	H51	1.089725
C26	H54	1.084991

Total SCF energy

	Value	Units
Total Energy	-1554.01130806	Eh
Nuclear Repulsion	2713.60851469	Eh
Electronic Energy	-4267.61982275	Eh
One Electron Energy	-7518.47107658	Eh
Two Electron Energy	3250.85125383	Eh
Potential Energy	-3102.47335136	Eh
Kinetic Energy	1548.46204330	Eh
Virial Ratio	2.00358373
Dispersion correction	-0.033833068	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.05138	23.42914	0.37776
y	7.62918	-7.81128	-0.18210
z	6.01294	-5.28533	0.72760
μ [Debye]			2.13461

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.01130806	Eh
Final Single Point Energy	-1554.04514113
Nuclear Repulsion	2713.60851469	Eh
Dispersion correction	-0.033833068	Eh

Report data

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