picarbutrazox_E_CONF332_gas

Title:	picarbutrazox_E_CONF332_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401485
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_CONF332_gas
O	-3.582668	3.144475	-0.820266
O	2.651327	0.130507	-0.270634
O	-3.903124	1.451854	-2.288510
N	-1.854595	1.931286	-1.397847
N	0.236368	1.110649	-1.626607
N	1.726656	-3.880668	0.357070
N	2.372877	-1.177222	-0.104994
N	2.097089	-3.614635	2.450421
N	1.559744	-5.053216	0.955506
N	1.787443	-4.879441	2.196203
C	-4.959395	3.605365	-0.784766
C	-5.872819	2.530150	-0.209506
C	-4.895342	4.798022	0.160865
C	-5.422342	4.063519	-2.162905
C	-3.200946	2.116771	-1.571142
C	-1.022571	1.017762	-2.025710
C	1.149162	0.310440	-2.161423
C	2.342478	-1.561270	1.111384
C	2.537110	-0.711708	2.306609
C	2.551948	0.466948	-1.641451
C	-1.442968	0.098674	-2.993811
C	2.064026	-2.984001	1.300241
C	0.841378	-0.626882	-3.132148
C	-0.481180	-0.722451	-3.544443
C	1.780746	0.446460	2.472997
C	3.467094	-1.066708	3.279132
C	1.949465	1.230308	3.601982
C	3.644580	-0.269933	4.398185
C	2.883734	0.876739	4.564542
C	1.520541	-3.761510	-1.067068
H	-6.867835	2.948600	-0.053519
H	-5.507341	2.183776	0.758261
H	-5.972300	1.673133	-0.871314
H	-4.228478	5.571921	-0.221052
H	-5.886342	5.237129	0.272911
H	-4.545962	4.503575	1.151044
H	-5.525312	3.239582	-2.864220
H	-4.732696	4.796749	-2.583805
H	-6.395776	4.546564	-2.069991
H	-1.372814	2.542047	-0.755775
H	3.251365	-0.130738	-2.234379
H	2.859521	1.511549	-1.693064
H	-2.473546	0.037196	-3.300011
H	1.609185	-1.264983	-3.547878
H	-0.767258	-1.442964	-4.299547
H	1.053885	0.732737	1.724595
H	4.048622	-1.970804	3.168876
H	1.349982	2.121908	3.729252
H	4.372604	-0.554215	5.146021
H	3.015855	1.492843	5.444206
H	0.778137	-2.998310	-1.285359
H	2.447305	-3.494683	-1.568210
H	1.174604	-4.727918	-1.420358

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	1.452259
O1	C15	1.328797
O2	C20	1.414994
O2	N7	1.347266
O3	C15	1.204070
N4	C16	1.386002
N4	C15	1.370072
N4	H40	1.008662
N5	C16	1.323948
N5	C17	1.326482
N6	N9	1.326972
N6	C30	1.443901
N6	C22	1.344396
N7	C18	1.275928
N8	C22	1.312138
N8	N10	1.326741
N9	N10	1.273332
C11	C12	1.523599
C11	C14	1.524301
C11	C13	1.523401
C12	H31	1.090637
C12	H32	1.090927
C12	H33	1.087366
C13	H34	1.090636
C13	H36	1.090514
C13	H35	1.089702
C14	H39	1.090660
C14	H37	1.086884
C14	H38	1.091052
C16	C21	1.399527
C17	C20	1.504219
C17	C23	1.384056
C18	C19	1.479257
C18	C22	1.461973
C19	C25	1.393242
C19	C26	1.391652
C20	H42	1.090163
C20	H41	1.094521
C21	H43	1.076861
C21	C24	1.379303
C23	C24	1.388625
C23	H44	1.081449
C24	H45	1.082202
C25	H46	1.081844
C25	C27	1.384735
C26	H47	1.080611
C26	C28	1.385147
C27	H48	1.081909
C27	C29	1.387224
C28	H49	1.081709
C28	C29	1.386152
C29	H50	1.082058
C30	H53	1.085555
C30	H52	1.086845
C30	H51	1.086871

Total SCF energy

	Value	Units
Total Energy	-1384.97024975	Eh
Nuclear Repulsion	2816.64496536	Eh
Electronic Energy	-4201.61521511	Eh
One Electron Energy	-7482.28200939	Eh
Two Electron Energy	3280.66679428	Eh
Potential Energy	-2764.27282649	Eh
Kinetic Energy	1379.30257674	Eh
Virial Ratio	2.00410909
Dispersion correction	-0.025518108	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.50391	26.10971	-0.39421
y	24.74980	-22.65967	2.09013
z	-7.00353	5.46940	-1.53413
μ [Debye]			6.66591

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97024975	Eh
Final Single Point Energy	-1384.99576786
Nuclear Repulsion	2816.64496536	Eh
Dispersion correction	-0.025518108	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License