picarbutrazox_E_CONF308_gas

Title:	picarbutrazox_E_CONF308_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401499
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_E_CONF308_gas
O	-3.055814	2.453598	-0.018204
O	2.975668	-0.167593	-0.335328
O	-3.115955	2.298215	-2.275911
N	-1.274220	1.718823	-1.051563
N	0.814498	0.995476	-1.509720
N	1.171401	-3.899520	-0.034895
N	2.332219	-1.353455	-0.285502
N	0.570533	-3.433894	1.968729
N	0.470030	-4.924676	0.432017
N	0.122573	-4.633893	1.621953
C	-4.401428	2.971323	0.157112
C	-5.438870	1.970826	-0.338618
C	-4.512786	3.128245	1.668407
C	-4.552501	4.328466	-0.519927
C	-2.556232	2.174456	-1.217236
C	-0.365676	1.321378	-2.018443
C	1.777145	0.572700	-2.312471
C	1.881425	-1.661403	0.868018
C	1.927139	-0.829421	2.090034
C	3.103008	0.243270	-1.671776
C	-0.637970	1.258737	-3.387356
C	1.228543	-2.968285	0.933413
C	1.608739	0.459324	-3.682771
C	0.378630	0.820232	-4.212634
C	2.338941	-1.379106	3.300737
C	1.547076	0.511272	2.043886
C	2.383607	-0.598786	4.444637
C	1.576045	1.281701	3.193737
C	1.999162	0.731811	4.395190
C	1.700851	-3.942785	-1.378496
H	-5.283461	0.990772	0.114512
H	-5.427966	1.860307	-1.420076
H	-6.433161	2.311909	-0.047525
H	-3.763011	3.820945	2.052287
H	-5.495235	3.520935	1.929131
H	-4.388098	2.172340	2.178051
H	-5.511868	4.764570	-0.238821
H	-4.522812	4.258537	-1.604418
H	-3.771985	5.016966	-0.192651
H	-0.918770	1.659832	-0.109363
H	3.631929	-0.509267	-2.267061
H	3.729618	1.137165	-1.632699
H	-1.600814	1.534791	-3.782879
H	2.409172	0.097606	-4.314269
H	0.203985	0.751923	-5.278348
H	2.620281	-2.421147	3.356416
H	1.227522	0.949344	1.107829
H	2.709671	-1.037439	5.378037
H	1.271794	2.319208	3.149950
H	2.025644	1.338229	5.290992
H	2.776723	-3.792019	-1.369609
H	1.468454	-4.924568	-1.779218
H	1.247443	-3.172565	-1.996259

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	C11	1.452395
O1	C15	1.328601
O2	C20	1.403965
O2	N7	1.350103
O3	C15	1.203910
N4	H40	1.008745
N4	C16	1.385017
N4	C15	1.370622
N5	C17	1.322814
N5	C16	1.325829
N6	C30	1.444802
N6	C22	1.344650
N6	N9	1.326979
N7	C18	1.276188
N8	N10	1.326996
N8	C22	1.312116
N9	N10	1.273275
C11	C13	1.523495
C11	C14	1.524153
C11	C12	1.524148
C12	H31	1.090864
C12	H32	1.087145
C12	H33	1.090728
C13	H36	1.090430
C13	H35	1.089674
C13	H34	1.090578
C14	H39	1.091030
C14	H37	1.090684
C14	H38	1.087149
C16	C21	1.397137
C17	C23	1.385257
C17	C20	1.508949
C18	C22	1.462352
C18	C19	1.479056
C19	C25	1.391954
C19	C26	1.394287
C20	H41	1.095643
C20	H42	1.092344
C21	H43	1.076900
C21	C24	1.380886
C23	H44	1.081815
C23	C24	1.387147
C24	H45	1.082087
C25	C27	1.385425
C25	H46	1.080788
C26	H47	1.081769
C26	C28	1.384398
C27	H48	1.081651
C27	C29	1.385905
C28	C29	1.387406
C28	H49	1.082084
C29	H50	1.082084
C30	H51	1.086421
C30	H52	1.085580
C30	H53	1.086485

Total SCF energy

	Value	Units
Total Energy	-1384.96976828	Eh
Nuclear Repulsion	2883.57020378	Eh
Electronic Energy	-4268.53997207	Eh
One Electron Energy	-7616.39225735	Eh
Two Electron Energy	3347.85228529	Eh
Potential Energy	-2764.27007602	Eh
Kinetic Energy	1379.30030773	Eh
Virial Ratio	2.00411039
Dispersion correction	-0.025936666	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.34745	21.06976	0.72231
y	21.04689	-19.46114	1.58575
z	-1.45529	0.28928	-1.16601
μ [Debye]			5.32924

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.96976828	Eh
Final Single Point Energy	-1384.99570495
Nuclear Repulsion	2883.57020378	Eh
Dispersion correction	-0.025936666	Eh

Report data

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