Pyrimidifen_CONF165_gas

Title:	Pyrimidifen_CONF165_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345895
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_CONF165_gas
Cl	0.503375	-1.579882	1.898311
O	2.951704	2.217630	-0.439935
O	-3.015245	0.001459	-0.089925
N	2.656315	-0.657468	0.018348
N	1.547864	-1.259373	-1.900059
N	-0.561040	-2.328052	-1.842702
C	-1.078580	2.227950	0.586144
C	-0.094600	2.131197	1.575628
C	1.263625	2.117203	1.225436
C	-2.550560	2.212099	0.893336
C	1.625828	2.198854	-0.118544
C	-0.679625	2.310712	-0.742150
C	-3.115527	0.799818	1.054527
C	0.652058	2.301900	-1.101658
C	-0.443010	2.011815	3.033209
C	2.311988	1.994775	2.293911
C	3.409630	1.263556	-1.375741
C	3.748581	-0.065271	-0.713828
C	-3.857524	0.370698	-1.151505
C	1.568721	-1.184251	-0.571824
C	0.477612	-1.680220	0.167286
C	-0.574128	-2.266244	-0.504725
C	-1.721385	-2.927725	0.192043
C	-3.962122	-0.781964	-2.125489
C	-1.369282	-4.364846	0.573500
C	0.486919	-1.818190	-2.452335
H	-3.091887	2.737777	0.102154
H	-2.776677	2.769286	1.805413
H	-1.431594	2.397006	-1.516853
H	-4.163346	0.870974	1.385924
H	-2.563204	0.274830	1.838304
H	0.928680	2.388881	-2.144259
H	-0.147401	1.037067	3.427861
H	0.072471	2.764498	3.632292
H	-1.505944	2.123660	3.228718
H	3.316125	1.965246	1.879813
H	2.279068	2.837660	2.987436
H	2.162473	1.095181	2.897060
H	2.687401	1.097275	-2.177914
H	4.315239	1.673818	-1.827811
H	4.568512	0.070267	-0.007458
H	4.096570	-0.756680	-1.484349
H	2.617362	-0.504637	1.010187
H	-3.474827	1.258644	-1.673058
H	-4.857541	0.637019	-0.776501
H	-2.569682	-2.922647	-0.489718
H	-2.014980	-2.364545	1.076900
H	-4.554681	-0.487119	-2.991938
H	-2.978283	-1.096981	-2.472989
H	-4.447833	-1.642481	-1.664740
H	-2.221745	-4.855101	1.043514
H	-1.093882	-4.945538	-0.306541
H	-0.536893	-4.401280	1.276242
H	0.485275	-1.862854	-3.536450

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	1.734122
O2	C17	1.412688
O2	C11	1.364402
O3	C19	1.404537
O3	C13	1.399001
N4	H43	1.004300
N4	C20	1.344866
N4	C18	1.442159
N5	C20	1.330521
N5	C26	1.320185
N6	C22	1.339468
N6	C26	1.315230
C7	C10	1.503776
C7	C12	1.389381
C7	C8	1.398805
C8	C15	1.503391
C8	C9	1.402714
C9	C16	1.501896
C9	C11	1.394324
C10	H28	1.092461
C10	C13	1.529610
C10	H27	1.093317
C11	C14	1.387573
C12	H29	1.083083
C12	C14	1.379385
C13	H31	1.093151
C13	H30	1.101277
C14	H32	1.082175
C15	H34	1.091399
C15	H33	1.092368
C15	H35	1.086537
C16	H37	1.092024
C16	H36	1.086573
C16	H38	1.093349
C17	H39	1.092129
C17	H40	1.092158
C17	C18	1.522760
C18	H41	1.090695
C18	H42	1.092175
C19	H45	1.100722
C19	H44	1.098600
C19	C24	1.512685
C20	C21	1.408115
C21	C22	1.378833
C22	C23	1.496409
C23	H46	1.088316
C23	C25	1.528006
C23	H47	1.089193
C24	H49	1.089923
C24	H48	1.090318
C24	H50	1.090273
C25	H53	1.089975
C25	H52	1.089734
C25	H51	1.089934
C26	H54	1.085036

Total SCF energy

	Value	Units
Total Energy	-1554.00877229	Eh
Nuclear Repulsion	2796.44610570	Eh
Electronic Energy	-4350.45487799	Eh
One Electron Energy	-7684.96115144	Eh
Two Electron Energy	3334.50627344	Eh
Potential Energy	-3102.48240798	Eh
Kinetic Energy	1548.47363569	Eh
Virial Ratio	2.00357458
Dispersion correction	-0.036360045	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.77473	16.77544	0.00072
y	3.85784	-3.56016	0.29768
z	0.33935	0.15051	0.48986
μ [Debye]			1.45700

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.00877229	Eh
Final Single Point Energy	-1554.04513233
Nuclear Repulsion	2796.4461057	Eh
Dispersion correction	-0.036360045	Eh

Report data

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