Pyrimidifen_CONF401_gas

Title:	Pyrimidifen_CONF401_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345845
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_CONF401_gas
Cl	-0.843211	-0.746919	-1.081153
O	2.965090	1.974648	-0.114052
O	-3.368689	1.102639	-0.898887
N	2.094774	-0.409557	-1.540286
N	2.738692	-1.973384	0.031034
N	1.154082	-3.179430	1.305992
C	-1.109330	2.264528	0.686594
C	-0.262538	1.539334	1.531817
C	1.107023	1.428637	1.249355
C	-2.587270	2.406408	0.937918
C	1.621086	2.056243	0.113845
C	-0.561714	2.878831	-0.431232
C	-3.418212	1.212690	0.494375
C	0.786194	2.790186	-0.718991
C	-0.782343	0.837631	2.755347
C	2.005310	0.661233	2.176367
C	3.415435	1.658453	-1.409366
C	3.411151	0.159677	-1.678444
C	-4.186364	0.078840	-1.399673
C	1.767622	-1.321873	-0.604363
C	0.425125	-1.606639	-0.288927
C	0.154632	-2.548981	0.683624
C	-1.254675	-2.895912	1.074359
C	-4.058080	0.030711	-2.905592
C	-1.360486	-3.825026	2.271001
C	2.378392	-2.855302	0.941838
H	-2.959358	3.291309	0.416007
H	-2.789866	2.585957	1.996397
H	-1.204744	3.450099	-1.088678
H	-4.456045	1.351281	0.836137
H	-3.049981	0.291679	0.972506
H	1.180811	3.317164	-1.578183
H	-0.221873	1.121597	3.647699
H	-1.829712	1.047151	2.954603
H	-0.684379	-0.247065	2.660939
H	2.133023	1.190053	3.124389
H	1.592005	-0.319298	2.417344
H	2.994346	0.506423	1.756815
H	2.837587	2.179135	-2.181141
H	4.440382	2.027013	-1.486125
H	4.075115	-0.356923	-0.988295
H	3.800374	-0.010293	-2.688247
H	1.327736	0.086973	-1.965472
H	-5.236423	0.251502	-1.118184
H	-3.903017	-0.892536	-0.967324
H	-1.750818	-3.341415	0.205812
H	-1.806811	-1.970873	1.265932
H	-4.703131	-0.748011	-3.311975
H	-4.350283	0.978866	-3.356163
H	-3.034997	-0.190102	-3.209512
H	-2.408460	-4.028756	2.490503
H	-0.859302	-4.773462	2.089427
H	-0.908514	-3.385493	3.159002
H	3.185949	-3.373528	1.448298

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	1.724940
O2	C11	1.365629
O2	C17	1.407348
O3	C19	1.402691
O3	C13	1.398479
N4	C18	1.440820
N4	H43	1.007806
N4	C20	1.347331
N5	C26	1.318013
N5	C20	1.330854
N6	C26	1.317802
N6	C22	1.335555
C7	C12	1.388087
C7	C10	1.505855
C7	C8	1.399059
C8	C9	1.402760
C8	C15	1.503200
C9	C11	1.395540
C9	C16	1.501726
C10	H28	1.092548
C10	H27	1.092653
C10	C13	1.520578
C11	C14	1.389004
C12	C14	1.381130
C12	H29	1.082622
C13	H30	1.101411
C13	H31	1.101120
C14	H32	1.082423
C15	H34	1.086547
C15	H35	1.093195
C15	H33	1.091355
C16	H38	1.085441
C16	H36	1.093026
C16	H37	1.091023
C17	H40	1.091900
C17	H39	1.095744
C17	C18	1.522745
C18	H42	1.095485
C18	H41	1.088131
C19	H44	1.100760
C19	C24	1.512139
C19	H45	1.100356
C20	C21	1.408151
C21	C22	1.380953
C22	C23	1.503057
C23	C25	1.518684
C23	H47	1.094190
C23	H46	1.094991
C24	H50	1.089874
C24	H48	1.089792
C24	H49	1.089676
C25	H53	1.089043
C25	H51	1.089925
C25	H52	1.087973
C26	H54	1.084992

Total SCF energy

	Value	Units
Total Energy	-1554.00805542	Eh
Nuclear Repulsion	2795.30454090	Eh
Electronic Energy	-4349.31259632	Eh
One Electron Energy	-7682.41065071	Eh
Two Electron Energy	3333.09805438	Eh
Potential Energy	-3102.48363012	Eh
Kinetic Energy	1548.47557470	Eh
Virial Ratio	2.00357286
Dispersion correction	-0.036028730	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.19248	15.67148	-0.52101
y	0.76734	-0.43456	0.33278
z	7.41657	-7.97086	-0.55429
μ [Debye]			2.11050

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1554.00805542	Eh
Final Single Point Energy	-1554.04408415
Nuclear Repulsion	2795.3045409	Eh
Dispersion correction	-0.036028730	Eh

Report data

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