picarbutrazox_Z_CONF49_gas

Title:	picarbutrazox_Z_CONF49_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401029
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H23N7O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
picarbutrazox_Z_CONF49_gas
O	-3.223311	0.892442	-0.506117
O	2.373290	-1.743845	1.303399
O	-3.830814	-1.157432	-1.244789
N	-1.764285	-0.732999	-0.361683
N	0.035380	-1.996309	0.141996
N	1.804958	0.816141	2.717286
N	2.773981	-0.962801	0.261852
N	0.202494	1.028311	1.322775
N	0.743562	1.249537	3.387489
N	-0.200545	1.371357	2.545874
C	-4.486456	1.548625	-0.765630
C	-4.223888	2.983215	-0.323482
C	-4.827114	1.518618	-2.251944
C	-5.599443	0.942755	0.082071
C	-3.030011	-0.399740	-0.754699
C	-1.161408	-1.975915	-0.432182
C	0.745498	-3.106145	0.145020
C	2.361475	0.237878	0.354621
C	2.823591	1.216476	-0.644654
C	2.082893	-3.042450	0.847614
C	-1.709482	-3.108449	-1.040800
C	1.458135	0.672498	1.436556
C	0.303276	-4.283259	-0.438956
C	-0.949080	-4.263500	-1.032868
C	2.146885	2.417969	-0.844294
C	3.959399	0.942928	-1.410393
C	2.597183	3.325598	-1.790809
C	4.403920	1.851926	-2.351794
C	3.725277	3.048204	-2.545100
C	3.050526	0.525042	3.383017
H	-3.417910	3.434548	-0.903188
H	-3.949507	3.028063	0.730869
H	-5.119770	3.587293	-0.466249
H	-4.000444	1.907637	-2.848383
H	-5.067968	0.518400	-2.602800
H	-5.692415	2.156984	-2.435251
H	-5.842263	-0.073611	-0.218341
H	-6.501732	1.546934	-0.021182
H	-5.325075	0.939363	1.137966
H	-1.196207	-0.019659	0.093193
H	2.068232	-3.670472	1.741256
H	2.881372	-3.407352	0.192494
H	-2.683450	-3.085425	-1.499032
H	0.909518	-5.179764	-0.429203
H	-1.342509	-5.157094	-1.499963
H	1.253167	2.643474	-0.279007
H	4.495178	0.016454	-1.256679
H	2.058636	4.252210	-1.937500
H	5.287808	1.629501	-2.934709
H	4.077917	3.760715	-3.278959
H	3.075695	-0.513180	3.705376
H	3.878795	0.707780	2.703030
H	3.142398	1.179561	4.244196

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C15	1.329997
O1	C11	1.446879
O2	C20	1.406572
O2	N7	1.362132
O3	C15	1.206470
N4	C15	1.366596
N4	H40	1.019058
N4	C16	1.383210
N5	C16	1.327553
N5	C17	1.317578
N6	N9	1.327993
N6	C30	1.442004
N6	C22	1.334612
N7	C18	1.272948
N8	N10	1.332701
N8	C22	1.310032
N9	N10	1.270627
C11	C12	1.523970
C11	C13	1.525148
C11	C14	1.524603
C12	H32	1.090391
C12	H31	1.090578
C12	H33	1.089907
C13	H36	1.090806
C13	H34	1.091081
C13	H35	1.086990
C14	H39	1.090965
C14	H38	1.090788
C14	H37	1.087294
C16	C21	1.397653
C17	C23	1.386429
C17	C20	1.512058
C18	C22	1.474958
C18	C19	1.473009
C19	C26	1.396870
C19	C25	1.393331
C20	H41	1.092347
C20	H42	1.095401
C21	C24	1.382902
C21	H43	1.076625
C23	H44	1.082287
C23	C24	1.386188
C24	H45	1.082347
C25	H46	1.081265
C25	C27	1.386524
C26	C28	1.382068
C26	H47	1.081222
C27	H48	1.081740
C27	C29	1.385099
C28	H49	1.081906
C28	C29	1.388886
C29	H50	1.081932
C30	H52	1.087109
C30	H51	1.087407
C30	H53	1.085571

Total SCF energy

	Value	Units
Total Energy	-1384.97126811	Eh
Nuclear Repulsion	2967.20336731	Eh
Electronic Energy	-4352.17463542	Eh
One Electron Energy	-7784.62130765	Eh
Two Electron Energy	3432.44667222	Eh
Potential Energy	-2764.26234953	Eh
Kinetic Energy	1379.29108142	Eh
Virial Ratio	2.00411819
Dispersion correction	-0.027546340	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.13644	18.03483	1.89839
y	9.46077	-9.49772	-0.03695
z	-7.53328	7.45331	-0.07997
μ [Debye]			4.83052

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97126811	Eh
Final Single Point Energy	-1384.99881445
Nuclear Repulsion	2967.20336731	Eh
Dispersion correction	-0.027546340	Eh

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