Pyrimidifen_CONF316_gas

Title:	Pyrimidifen_CONF316_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345865
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_CONF316_gas
Cl	1.085557	-0.641068	-2.651842
O	2.240524	1.753113	1.455025
O	-4.045440	1.304459	1.523804
N	3.071964	-0.310861	-0.418305
N	2.242256	-2.034636	0.859029
N	0.270960	-3.195574	0.259727
C	-1.526030	0.557114	0.148722
C	-0.776094	1.482035	-0.585437
C	0.496035	1.875419	-0.143470
C	-2.904937	0.110198	-0.255115
C	1.003074	1.348381	1.044693
C	-0.998911	0.068662	1.339080
C	-4.003115	1.097123	0.138577
C	0.242559	0.462222	1.796252
C	-1.292934	2.080128	-1.863916
C	1.307204	2.841385	-0.958756
C	3.170652	0.762169	1.839851
C	3.920035	0.172608	0.646160
C	-3.482184	2.515466	1.969962
C	2.163203	-1.290858	-0.240136
C	1.137549	-1.538763	-1.172034
C	0.175900	-2.477234	-0.865292
C	-0.992711	-2.767287	-1.755327
C	-3.512845	2.532934	3.481173
C	-0.658696	-3.833695	-2.796872
C	1.303968	-2.947704	1.035054
H	-3.119090	-0.849200	0.221704
H	-2.972428	-0.074346	-1.330856
H	-1.578579	-0.633399	1.924656
H	-4.971555	0.690239	-0.171537
H	-3.871120	2.042238	-0.405484
H	0.613856	0.070625	2.734016
H	-2.234814	1.644057	-2.185070
H	-1.455148	3.155813	-1.761825
H	-0.584178	1.945431	-2.682405
H	1.524583	2.438602	-1.951885
H	0.771281	3.778944	-1.117942
H	2.251251	3.087951	-0.481610
H	3.893394	1.249354	2.497667
H	2.701500	-0.040841	2.410393
H	4.562468	-0.632363	1.009405
H	4.570262	0.928602	0.205263
H	2.904325	0.318681	-1.183714
H	-4.049752	3.370496	1.573471
H	-2.448550	2.628926	1.621253
H	-1.331082	-1.855738	-2.249693
H	-1.806413	-3.117550	-1.119920
H	-4.530655	2.432786	3.858123
H	-2.913705	1.720540	3.892134
H	-3.104563	3.472528	3.853075
H	0.144828	-3.509264	-3.457800
H	-0.347408	-4.760254	-2.315697
H	-1.529529	-4.052625	-3.414268
H	1.392845	-3.552733	1.931348

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	1.731586
O2	C17	1.412515
O2	C11	1.365087
O3	C19	1.408138
O3	C13	1.401297
N4	C18	1.444317
N4	C20	1.348327
N4	H43	1.005125
N5	C26	1.321008
N5	C20	1.329518
N6	C26	1.315172
N6	C22	1.338177
C7	C10	1.504727
C7	C12	1.390465
C7	C8	1.398883
C8	C15	1.503113
C8	C9	1.402996
C9	C16	1.501924
C9	C11	1.395202
C10	H27	1.092549
C10	C13	1.528074
C10	H28	1.093540
C11	C14	1.388705
C12	H29	1.082499
C12	C14	1.380269
C13	H30	1.095263
C13	H31	1.098484
C14	H32	1.081948
C15	H35	1.091056
C15	H34	1.092627
C15	H33	1.086479
C16	H36	1.093523
C16	H37	1.091591
C16	H38	1.086134
C17	C18	1.527762
C17	H39	1.091983
C17	H40	1.091076
C18	H42	1.090281
C18	H41	1.092083
C19	H44	1.100189
C19	C24	1.511623
C19	H45	1.096754
C20	C21	1.407784
C21	C22	1.378255
C22	C23	1.497312
C23	H46	1.090786
C23	C25	1.527615
C23	H47	1.090201
C24	H50	1.089882
C24	H48	1.089981
C24	H49	1.089882
C25	H52	1.089468
C25	H53	1.089706
C25	H51	1.089831
C26	H54	1.085036

Total SCF energy

	Value	Units
Total Energy	-1554.00580424	Eh
Nuclear Repulsion	2785.14188431	Eh
Electronic Energy	-4339.14768854	Eh
One Electron Energy	-7661.92885193	Eh
Two Electron Energy	3322.78116338	Eh
Potential Energy	-3102.48166071	Eh
Kinetic Energy	1548.47585648	Eh
Virial Ratio	2.00357122
Dispersion correction	-0.037140708	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.37601	18.91908	0.54307
y	12.22171	-11.56092	0.66079
z	5.45579	-6.05572	-0.59993
μ [Debye]			2.65552

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.00580424	Eh
Final Single Point Energy	-1554.04294494
Nuclear Repulsion	2785.14188431	Eh
Dispersion correction	-0.037140708	Eh

Report data

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