Pyrimidifen_CONF208_gas

Title:	Pyrimidifen_CONF208_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345885
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_CONF208_gas
Cl	-0.571563	-0.376118	-1.713886
O	3.257196	1.813750	0.656442
O	-4.359678	0.639459	1.161547
N	2.402263	-0.128574	-1.428401
N	2.698105	-2.179304	-0.433033
N	0.883711	-3.626900	0.019185
C	-0.781922	1.539122	1.623406
C	-0.284751	2.626346	0.896750
C	1.075144	2.695480	0.559598
C	-2.239582	1.378728	1.967159
C	1.938483	1.674811	0.966724
C	0.105973	0.542247	2.008957
C	-3.016559	0.798471	0.795640
C	1.449904	0.599460	1.697860
C	-1.182895	3.741998	0.438549
C	1.592737	3.867547	-0.227313
C	4.015029	0.681687	0.288102
C	3.764284	0.263694	-1.155312
C	-5.215976	0.317238	0.097967
C	1.876186	-1.277251	-0.962706
C	0.495282	-1.548089	-1.019655
C	0.027931	-2.734820	-0.494768
C	-1.423847	-3.103957	-0.479658
C	-4.941807	-1.031098	-0.551468
C	-1.889105	-3.675118	-1.817539
C	2.157707	-3.299461	0.012017
H	-2.691650	2.323475	2.276166
H	-2.338804	0.704770	2.821142
H	-0.262794	-0.304768	2.575392
H	-2.556893	-0.156783	0.511668
H	-2.921799	1.457755	-0.082048
H	2.102477	-0.193514	2.037398
H	-2.188557	3.668532	0.843468
H	-0.789033	4.716644	0.731222
H	-1.276453	3.756923	-0.650125
H	0.999774	4.038603	-1.127750
H	1.546197	4.789712	0.356679
H	2.626976	3.734557	-0.530647
H	5.061252	0.974916	0.392694
H	3.853701	-0.168302	0.954718
H	4.435284	-0.560389	-1.400604
H	4.004724	1.089557	-1.825993
H	1.753693	0.598634	-1.677602
H	-5.186276	1.102847	-0.672410
H	-6.224625	0.321601	0.515717
H	-2.032076	-2.236630	-0.216385
H	-1.562275	-3.847299	0.305094
H	-4.920923	-1.828792	0.192112
H	-5.731385	-1.262419	-1.267427
H	-3.997646	-1.048971	-1.097939
H	-1.316056	-4.563647	-2.080881
H	-2.940310	-3.957780	-1.764438
H	-1.780420	-2.950926	-2.624156
H	2.847460	-4.028393	0.424259

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	1.730211
O2	C11	1.361831
O2	C17	1.411224
O3	C19	1.402952
O3	C13	1.401121
N4	C18	1.443452
N4	C20	1.346509
N4	H43	1.005771
N5	C26	1.320928
N5	C20	1.330340
N6	C26	1.315421
N6	C22	1.338773
C7	C8	1.399023
C7	C10	1.506209
C7	C12	1.389520
C8	C9	1.402771
C8	C15	1.503759
C9	C11	1.397452
C9	C16	1.503620
C10	C13	1.520805
C10	H28	1.092406
C10	H27	1.091970
C11	C14	1.389118
C12	C14	1.380654
C12	H29	1.083638
C13	H31	1.101804
C13	H30	1.097471
C14	H32	1.081640
C15	H35	1.092789
C15	H34	1.091201
C15	H33	1.086606
C16	H37	1.092520
C16	H38	1.085978
C16	H36	1.091628
C17	H39	1.091561
C17	H40	1.092193
C17	C18	1.523494
C18	H41	1.090652
C18	H42	1.090722
C19	H44	1.100702
C19	H45	1.091745
C19	C24	1.521494
C20	C21	1.408365
C21	C22	1.379222
C22	C23	1.498049
C23	H46	1.091564
C23	H47	1.089750
C23	C25	1.527290
C24	H50	1.091050
C24	H48	1.090717
C24	H49	1.090660
C25	H53	1.089448
C25	H52	1.089839
C25	H51	1.089595
C26	H54	1.084917

Total SCF energy

	Value	Units
Total Energy	-1554.00929674	Eh
Nuclear Repulsion	2718.09842575	Eh
Electronic Energy	-4272.10772249	Eh
One Electron Energy	-7527.36740742	Eh
Two Electron Energy	3255.25968493	Eh
Potential Energy	-3102.47020667	Eh
Kinetic Energy	1548.46090994	Eh
Virial Ratio	2.00358316
Dispersion correction	-0.033927968	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.01067	19.12318	0.11250
y	6.44661	-5.96790	0.47872
z	0.61588	-1.44420	-0.82831
μ [Debye]			2.44848

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.00929674	Eh
Final Single Point Energy	-1554.0432247
Nuclear Repulsion	2718.09842575	Eh
Dispersion correction	-0.033927968	Eh

Report data

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