picarbutrazox_E_CONF358_gas

Title:	picarbutrazox_E_CONF358_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401473
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_CONF358_gas
O	-3.274057	2.387349	-0.505032
O	2.988903	0.069832	-0.314237
O	-3.382545	1.405292	-2.542196
N	-1.435892	1.561513	-1.354172
N	0.705883	0.918105	-1.664190
N	0.790262	-3.382180	0.364057
N	2.376898	-1.115152	-0.119906
N	1.334070	-3.306092	2.435092
N	0.309500	-4.469139	0.954328
N	0.643737	-4.411490	2.181582
C	-4.688556	2.692304	-0.378736
C	-4.767378	3.391517	0.972572
C	-5.145804	3.639344	-1.482017
C	-5.514273	1.411770	-0.351936
C	-2.777039	1.754991	-1.562047
C	-0.511991	0.949653	-2.185221
C	1.690018	0.348134	-2.344434
C	2.109065	-1.379778	1.097959
C	2.378750	-0.511227	2.264814
C	3.049021	0.344432	-1.694130
C	-0.809774	0.414245	-3.442893
C	1.433043	-2.660929	1.298333
C	1.502667	-0.217662	-3.593717
C	0.228017	-0.169280	-4.140595
C	1.932330	0.809069	2.261640
C	3.069572	-0.998140	3.370211
C	2.173292	1.626499	3.352710
C	3.323692	-0.169712	4.451820
C	2.874643	1.141384	4.447250
C	0.547044	-3.151987	-1.041780
H	-5.798885	3.669848	1.186796
H	-4.166702	4.301683	0.985624
H	-4.422454	2.741747	1.777501
H	-5.159457	3.164330	-2.459571
H	-6.157728	3.981876	-1.262828
H	-4.505505	4.521060	-1.531047
H	-6.547949	1.655821	-0.104440
H	-5.148387	0.725953	0.413362
H	-5.514217	0.897683	-1.309918
H	-1.043217	1.890798	-0.485601
H	3.708311	-0.364483	-2.206375
H	3.504805	1.334426	-1.761261
H	-1.806573	0.451814	-3.848516
H	2.322256	-0.689881	-4.117980
H	0.036653	-0.599533	-5.114894
H	1.393031	1.195325	1.406541
H	3.402704	-2.025702	3.391564
H	1.815961	2.647791	3.346561
H	3.867611	-0.555508	5.303484
H	3.067629	1.784170	5.295997
H	-0.170998	-3.897654	-1.368025
H	0.142073	-2.156106	-1.201213
H	1.465390	-3.245849	-1.614179

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	1.328226
O1	C11	1.452500
O2	C20	1.408234
O2	N7	1.347777
O3	C15	1.204001
N4	C16	1.385138
N4	H40	1.008483
N4	C15	1.370883
N5	C17	1.325187
N5	C16	1.325023
N6	C30	1.445172
N6	C22	1.343965
N6	N9	1.327039
N7	C18	1.274738
N8	C22	1.310821
N8	N10	1.327679
N9	N10	1.273260
C11	C12	1.523530
C11	C13	1.524201
C11	C14	1.523908
C12	H31	1.089664
C12	H32	1.090589
C12	H33	1.090451
C13	H36	1.090784
C13	H35	1.090579
C13	H34	1.086939
C14	H37	1.090551
C14	H39	1.087205
C14	H38	1.090825
C16	C21	1.398955
C17	C23	1.384173
C17	C20	1.506585
C18	C22	1.462362
C18	C19	1.479413
C19	C26	1.391482
C19	C25	1.393730
C20	H42	1.091940
C20	H41	1.095271
C21	H43	1.076824
C21	C24	1.379964
C23	H44	1.081466
C23	C24	1.387858
C24	H45	1.082126
C25	C27	1.384445
C25	H46	1.082234
C26	H47	1.080424
C26	C28	1.385911
C27	C29	1.387533
C27	H48	1.082017
C28	C29	1.385871
C28	H49	1.081674
C29	H50	1.082030
C30	H53	1.086191
C30	H51	1.085375
C30	H52	1.086830

Total SCF energy

	Value	Units
Total Energy	-1384.97006413	Eh
Nuclear Repulsion	2881.71521858	Eh
Electronic Energy	-4266.68528271	Eh
One Electron Energy	-7612.39356254	Eh
Two Electron Energy	3345.70827983	Eh
Potential Energy	-2764.27786192	Eh
Kinetic Energy	1379.30779779	Eh
Virial Ratio	2.00410515
Dispersion correction	-0.026573846	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.51133	24.45304	-0.05830
y	20.31047	-18.37337	1.93710
z	-4.75817	3.31013	-1.44804
μ [Debye]			6.14915

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97006413	Eh
Final Single Point Energy	-1384.99663797
Nuclear Repulsion	2881.71521858	Eh
Dispersion correction	-0.026573846	Eh

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