Pyrimidifen_CONF189_gas

Title:	Pyrimidifen_CONF189_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345887
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_CONF189_gas
Cl	0.478744	-1.974835	1.714448
O	3.211814	2.079345	-0.199305
O	-4.167534	0.397782	1.336879
N	2.981101	-0.840254	0.511147
N	2.261177	-1.000357	-1.672584
N	0.120742	-1.835622	-2.224191
C	-0.843764	1.941610	0.713085
C	-0.403930	2.013085	-0.613833
C	0.966915	2.045602	-0.909249
C	-2.298311	1.860427	1.093564
C	1.893317	2.005291	0.135201
C	0.107322	1.910272	1.724643
C	-2.822716	0.440777	0.952438
C	1.460536	1.945696	1.452957
C	-1.377430	2.038538	-1.760065
C	1.433357	2.157581	-2.332961
C	4.163508	1.346934	0.529894
C	4.188957	-0.133300	0.168432
C	-4.727638	-0.883772	1.245290
C	2.022742	-1.172296	-0.376126
C	0.789457	-1.717848	0.030011
C	-0.144904	-2.047312	-0.931890
C	-1.463478	-2.677736	-0.585461
C	-6.163549	-0.834287	1.717566
C	-2.480887	-2.648986	-1.713186
C	1.303800	-1.335006	-2.513541
H	-2.912800	2.538861	0.497808
H	-2.420320	2.177008	2.131891
H	-0.219631	1.866007	2.756747
H	-2.209916	-0.230720	1.574061
H	-2.698866	0.098781	-0.087420
H	2.161713	1.947530	2.276968
H	-1.327950	1.112592	-2.338881
H	-2.407888	2.158470	-1.435464
H	-1.160732	2.855447	-2.449639
H	0.845693	1.526219	-2.998425
H	1.332768	3.183967	-2.695966
H	2.474180	1.870427	-2.444772
H	5.133443	1.779051	0.275392
H	4.045120	1.471906	1.612192
H	5.034262	-0.595290	0.687757
H	4.358795	-0.253002	-0.899576
H	2.735110	-0.900847	1.484614
H	-4.157552	-1.601482	1.855541
H	-4.684308	-1.254263	0.209354
H	-1.875574	-2.195667	0.302586
H	-1.269695	-3.712397	-0.282564
H	-6.756297	-0.155798	1.104511
H	-6.614182	-1.824781	1.656041
H	-6.225797	-0.499774	2.752789
H	-3.412746	-3.108081	-1.382772
H	-2.701541	-1.627422	-2.022682
H	-2.127180	-3.184294	-2.591195
H	1.517224	-1.174941	-3.565338

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	1.732026
O2	C17	1.404948
O2	C11	1.362282
O3	C13	1.399349
O3	C19	1.401601
N4	C20	1.347575
N4	C18	1.440886
N4	H43	1.005893
N5	C20	1.329367
N5	C26	1.317486
N6	C26	1.316801
N6	C22	1.336197
C7	C10	1.505677
C7	C8	1.399741
C7	C12	1.388811
C8	C15	1.504060
C8	C9	1.402692
C9	C11	1.396682
C9	C16	1.502353
C10	H27	1.092151
C10	H28	1.092352
C10	C13	1.519975
C11	C14	1.388284
C12	H29	1.083557
C12	C14	1.380672
C13	H30	1.101293
C13	H31	1.101637
C14	H32	1.081964
C15	H33	1.093093
C15	H34	1.087011
C15	H35	1.090784
C16	H38	1.085482
C16	H37	1.093325
C16	H36	1.089408
C17	H39	1.091911
C17	H40	1.095903
C17	C18	1.523941
C18	H41	1.094383
C18	H42	1.088032
C19	H45	1.101047
C19	H44	1.101141
C19	C24	1.512393
C20	C21	1.408391
C21	C22	1.380880
C22	C23	1.502027
C23	H47	1.095364
C23	C25	1.519115
C23	H46	1.091257
C24	H50	1.089707
C24	H49	1.089924
C24	H48	1.089740
C25	H53	1.087457
C25	H52	1.089986
C25	H51	1.090093
C26	H54	1.085103

Total SCF energy

	Value	Units
Total Energy	-1554.00907645	Eh
Nuclear Repulsion	2749.45480167	Eh
Electronic Energy	-4303.46387812	Eh
One Electron Energy	-7590.45676578	Eh
Two Electron Energy	3286.99288766	Eh
Potential Energy	-3102.47189658	Eh
Kinetic Energy	1548.46282013	Eh
Virial Ratio	2.00358178
Dispersion correction	-0.035639718	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.47657	25.15656	0.67999
y	5.08891	-5.48342	-0.39451
z	-6.32292	6.96660	0.64368
μ [Debye]			2.58259

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.00907645	Eh
Final Single Point Energy	-1554.04471617
Nuclear Repulsion	2749.45480167	Eh
Dispersion correction	-0.035639718	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License