picarbutrazox_E_CONF459_gas

Title:	picarbutrazox_E_CONF459_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401439
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_CONF459_gas
O	-3.504676	2.415357	-0.674461
O	2.885591	0.286118	-0.276649
O	-3.565234	1.188701	-2.576256
N	-1.626290	1.592454	-1.437717
N	0.542731	1.029985	-1.693028
N	0.853146	-3.260010	0.432521
N	2.366261	-0.942274	-0.085638
N	1.652436	-3.309098	2.421624
N	0.467643	-4.394613	1.000425
N	0.949204	-4.408643	2.180429
C	-4.924343	2.715490	-0.615630
C	-5.043366	3.556436	0.649408
C	-5.355923	3.534932	-1.826480
C	-5.744241	1.438902	-0.469965
C	-2.975818	1.687738	-1.652246
C	-0.678209	0.920377	-2.192331
C	1.551792	0.423984	-2.300953
C	2.233547	-1.286374	1.135706
C	2.638675	-0.518137	2.330950
C	2.904304	0.579666	-1.658749
C	-0.955958	0.195586	-3.357101
C	1.598572	-2.588620	1.326791
C	1.388353	-0.319551	-3.456950
C	0.108049	-0.419238	-3.985006
C	3.911261	0.039409	2.427617
C	1.741674	-0.349297	3.382268
C	4.275569	0.754896	3.555872
C	2.102211	0.383077	4.501020
C	3.370745	0.935389	4.591386
C	0.435445	-2.940167	-0.913694
H	-6.082121	3.846291	0.805902
H	-4.449320	4.468267	0.578556
H	-4.714710	3.001311	1.528591
H	-6.378564	3.883985	-1.678068
H	-4.723745	4.415935	-1.946364
H	-5.330819	2.959819	-2.748735
H	-6.782793	1.701890	-0.265150
H	-5.387840	0.839107	0.368835
H	-5.725931	0.827358	-1.368621
H	-1.241738	2.057148	-0.628705
H	3.642225	-0.041579	-2.177129
H	3.234860	1.617934	-1.716147
H	-1.956172	0.122326	-3.749547
H	2.229631	-0.812737	-3.924441
H	-0.066421	-0.988823	-4.888433
H	4.628208	-0.098100	1.630609
H	0.756681	-0.792963	3.330720
H	5.271127	1.172333	3.625808
H	1.393671	0.511908	5.308163
H	3.656491	1.498889	5.469810
H	-0.322037	-3.664789	-1.195626
H	0.018756	-1.937349	-0.955295
H	1.273142	-2.991619	-1.603347

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	1.328602
O1	C11	1.452238
O2	C20	1.413054
O2	N7	1.347270
O3	C15	1.204261
N4	C15	1.369791
N4	C16	1.385636
N4	H40	1.009119
N5	C17	1.324769
N5	C16	1.323636
N6	N9	1.326066
N6	C22	1.343928
N6	C30	1.445361
N7	C18	1.275813
N8	C22	1.311735
N8	N10	1.327294
N9	N10	1.274562
C11	C12	1.523705
C11	C13	1.524436
C11	C14	1.524181
C12	H32	1.090572
C12	H33	1.090478
C12	H31	1.089733
C13	H35	1.090957
C13	H34	1.090715
C13	H36	1.087170
C14	H38	1.091037
C14	H39	1.087154
C14	H37	1.090735
C16	C21	1.399698
C17	C20	1.505308
C17	C23	1.384155
C18	C22	1.461353
C18	C19	1.477473
C19	C26	1.392260
C19	C25	1.392723
C20	H41	1.095076
C20	H42	1.091129
C21	H43	1.076944
C21	C24	1.379994
C23	H44	1.081448
C23	C24	1.388510
C24	H45	1.082149
C25	C27	1.384775
C25	H46	1.080807
C26	H47	1.081530
C26	C28	1.384906
C27	C29	1.386930
C27	H48	1.081795
C28	C29	1.386504
C28	H49	1.081714
C29	H50	1.082041
C30	H51	1.085514
C30	H52	1.086740
C30	H53	1.086280

Total SCF energy

	Value	Units
Total Energy	-1384.96981774	Eh
Nuclear Repulsion	2859.19694038	Eh
Electronic Energy	-4244.16675812	Eh
One Electron Energy	-7567.40065025	Eh
Two Electron Energy	3323.23389213	Eh
Potential Energy	-2764.27008794	Eh
Kinetic Energy	1379.30027020	Eh
Virial Ratio	2.00411045
Dispersion correction	-0.026280391	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.93132	25.69880	-0.23252
y	20.38889	-18.27251	2.11637
z	-5.55986	4.22711	-1.33275
μ [Debye]			6.38458

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.96981774	Eh
Final Single Point Energy	-1384.99609813
Nuclear Repulsion	2859.19694038	Eh
Dispersion correction	-0.026280391	Eh

Report data

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