Pyrimidifen_CONF364_gas

Title:	Pyrimidifen_CONF364_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345852
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_CONF364_gas
Cl	1.559310	-1.708234	1.962867
O	2.056368	2.288241	-0.788938
O	-4.133447	1.641164	-0.240156
N	3.135504	-0.325055	-0.196631
N	2.049316	-1.356340	-1.942029
N	0.214212	-2.803438	-1.588108
C	-1.498351	0.468413	0.387873
C	-0.629823	1.020056	1.335335
C	0.574596	1.618014	0.933055
C	-2.823280	-0.149282	0.744705
C	0.888558	1.682082	-0.425069
C	-1.158649	0.558852	-0.957502
C	-3.936437	0.883889	0.922327
C	0.008829	1.168503	-1.369498
C	-0.942280	0.989198	2.805266
C	1.519281	2.167501	1.964213
C	2.884661	1.634716	-1.727312
C	3.806715	0.611127	-1.066749
C	-3.593651	2.941728	-0.212639
C	2.187768	-1.179559	-0.630533
C	1.346161	-1.875863	0.253520
C	0.336696	-2.660665	-0.266757
C	-0.652220	-3.362148	0.618332
C	-3.751024	3.558108	-1.583985
C	-1.777601	-4.053672	-0.130035
C	1.083844	-2.161996	-2.340068
H	-2.761730	-0.754441	1.653261
H	-3.117606	-0.840037	-0.049190
H	-1.831691	0.151444	-1.701013
H	-3.718235	1.524930	1.787192
H	-4.872163	0.361370	1.147790
H	0.227242	1.236526	-2.426730
H	-1.024997	1.998227	3.215031
H	-1.873318	0.476690	3.031080
H	-0.154739	0.484409	3.367789
H	2.398795	2.619791	1.515106
H	1.041339	2.933522	2.577867
H	1.853248	1.385394	2.651033
H	2.309096	1.152871	-2.518800
H	3.498169	2.406938	-2.196008
H	4.551366	1.121958	-0.455832
H	4.346317	0.076920	-1.851715
H	3.126844	-0.108002	0.784638
H	-2.532810	2.929213	0.063703
H	-4.113778	3.555363	0.537759
H	-1.063100	-2.629561	1.318870
H	-0.113414	-4.082181	1.242287
H	-3.196320	2.990287	-2.330766
H	-4.797702	3.592016	-1.886256
H	-3.365695	4.577687	-1.582905
H	-2.458093	-4.525580	0.578418
H	-2.349630	-3.347022	-0.729556
H	-1.402802	-4.820273	-0.805094
H	0.992226	-2.301768	-3.412152

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	1.730722
O2	C11	1.365141
O2	C17	1.411988
O3	C19	1.408405
O3	C13	1.401301
N4	C20	1.347832
N4	H43	1.005025
N4	C18	1.443630
N5	C20	1.330580
N5	C26	1.318959
N6	C26	1.316492
N6	C22	1.334674
C7	C12	1.390543
C7	C10	1.504763
C7	C8	1.398691
C8	C15	1.503090
C8	C9	1.403570
C9	C11	1.395413
C9	C16	1.502549
C10	H27	1.093380
C10	H28	1.092721
C10	C13	1.529088
C11	C14	1.389112
C12	H29	1.082486
C12	C14	1.380007
C13	H30	1.098425
C13	H31	1.095191
C14	H32	1.081698
C15	H35	1.091542
C15	H33	1.092195
C15	H34	1.086503
C16	H36	1.086190
C16	H38	1.093136
C16	H37	1.091690
C17	H39	1.090827
C17	H40	1.091968
C17	C18	1.527829
C18	H41	1.090263
C18	H42	1.092117
C19	H44	1.096314
C19	C24	1.511714
C19	H45	1.100081
C20	C21	1.405237
C21	C22	1.380443
C22	C23	1.501138
C23	H46	1.093737
C23	C25	1.518137
C23	H47	1.094568
C24	H49	1.089978
C24	H50	1.089964
C24	H48	1.089862
C25	H51	1.089804
C25	H53	1.088051
C25	H52	1.089035
C26	H54	1.085032

Total SCF energy

	Value	Units
Total Energy	-1554.00597481	Eh
Nuclear Repulsion	2788.80099093	Eh
Electronic Energy	-4342.80696574	Eh
One Electron Energy	-7669.31574198	Eh
Two Electron Energy	3326.50877625	Eh
Potential Energy	-3102.48003367	Eh
Kinetic Energy	1548.47405886	Eh
Virial Ratio	2.00357250
Dispersion correction	-0.037254853	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.46875	22.11026	0.64151
y	13.86628	-13.46693	0.39934
z	0.93330	-0.23763	0.69568
μ [Debye]			2.61073

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.00597481	Eh
Final Single Point Energy	-1554.04322967
Nuclear Repulsion	2788.80099093	Eh
Dispersion correction	-0.037254853	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License