Pyrimidifen_CONF393_gas

Title:	Pyrimidifen_CONF393_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345848
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_CONF393_gas
Cl	3.247401	-2.508833	1.384037
O	2.587862	1.991832	0.462157
O	-5.079980	1.917814	-0.636559
N	3.422271	-0.419556	-0.778207
N	1.332112	-0.858950	-1.650995
N	-0.129915	-2.435228	-0.671035
C	-1.403679	1.374078	-0.497442
C	-0.855947	0.846429	0.678811
C	0.493626	1.057127	0.987653
C	-2.839910	1.158826	-0.896103
C	1.280251	1.822821	0.123760
C	-0.595909	2.148401	-1.318999
C	-3.762675	2.172651	-0.237984
C	0.731121	2.384342	-1.018188
C	-1.681614	0.012739	1.619085
C	1.089377	0.469168	2.234462
C	3.558992	2.040968	-0.552302
C	3.549115	0.827583	-1.486479
C	-6.009238	2.824247	-0.107858
C	2.267410	-1.122207	-0.743240
C	2.030787	-2.125555	0.211677
C	0.799351	-2.754263	0.229763
C	0.460289	-3.790143	1.264822
C	-7.393473	2.449719	-0.587760
C	-0.938481	-4.367945	1.137689
C	0.195895	-1.516044	-1.560677
H	-3.174457	0.147639	-0.656007
H	-2.932497	1.256492	-1.980204
H	-1.012837	2.570529	-2.225845
H	-3.449079	3.188385	-0.524300
H	-3.663584	2.118908	0.857628
H	1.327686	2.994016	-1.684587
H	-2.745107	0.058464	1.401763
H	-1.392070	-1.039913	1.565838
H	-1.552447	0.330338	2.654110
H	0.813217	1.052567	3.116445
H	0.739958	-0.548607	2.404807
H	2.174141	0.439493	2.195742
H	3.488624	2.953995	-1.157199
H	4.510811	2.097174	-0.019641
H	4.477827	0.842420	-2.064555
H	2.730209	0.879773	-2.200358
H	4.079444	-0.601096	-0.037646
H	-5.769334	3.852723	-0.417349
H	-5.978596	2.816672	0.992353
H	0.594970	-3.346113	2.256802
H	1.204076	-4.591000	1.213916
H	-7.455285	2.482351	-1.675213
H	-7.664519	1.445785	-0.262032
H	-8.131558	3.144631	-0.187429
H	-1.702863	-3.598411	1.230579
H	-1.085866	-4.853011	0.174768
H	-1.105240	-5.107389	1.920732
H	-0.556477	-1.271937	-2.302462

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	1.732478
O2	C17	1.405217
O2	C11	1.361221
O3	C13	1.399677
O3	C19	1.401665
N4	C20	1.352274
N4	H43	1.006610
N4	C18	1.439824
N5	C20	1.329701
N5	C26	1.315644
N6	C22	1.332950
N6	C26	1.320043
C7	C12	1.388173
C7	C10	1.505996
C7	C8	1.400712
C8	C15	1.503622
C8	C9	1.400401
C9	C16	1.501715
C9	C11	1.396917
C10	H28	1.092422
C10	H27	1.091818
C10	C13	1.520676
C11	C14	1.385964
C12	H29	1.083693
C12	C14	1.381001
C13	H31	1.101396
C13	H30	1.100925
C14	H32	1.082442
C15	H35	1.090335
C15	H33	1.086433
C15	H34	1.093045
C16	H36	1.092938
C16	H37	1.089485
C16	H38	1.085860
C17	H40	1.092175
C17	H39	1.097484
C17	C18	1.531368
C18	H41	1.094028
C18	H42	1.087637
C19	H44	1.100501
C19	H45	1.100664
C19	C24	1.512178
C20	C21	1.405192
C21	C22	1.382764
C22	C23	1.503116
C23	H47	1.094158
C23	H46	1.095137
C23	C25	1.518741
C24	H48	1.089697
C24	H49	1.089701
C24	H50	1.089925
C25	H53	1.089836
C25	H51	1.088619
C25	H52	1.088223
C26	H54	1.084388

Total SCF energy

	Value	Units
Total Energy	-1554.00788285	Eh
Nuclear Repulsion	2672.96377515	Eh
Electronic Energy	-4226.97165800	Eh
One Electron Energy	-7437.72276908	Eh
Two Electron Energy	3210.75111108	Eh
Potential Energy	-3102.47995359	Eh
Kinetic Energy	1548.47207075	Eh
Virial Ratio	2.00357502
Dispersion correction	-0.033682215	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.42364	36.18003	0.75638
y	12.36046	-11.81077	0.54969
z	2.34739	-2.13719	0.21021
μ [Debye]			2.43597

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.00788285	Eh
Final Single Point Energy	-1554.04156506
Nuclear Repulsion	2672.96377515	Eh
Dispersion correction	-0.033682215	Eh

Report data

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