picarbutrazox_E_CONF337_gas

Title:	picarbutrazox_E_CONF337_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401483
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_CONF337_gas
O	-3.748281	3.006751	-0.706241
O	2.621559	0.236837	-0.274631
O	-4.001594	1.362244	-2.240004
N	-1.976590	1.870684	-1.311998
N	0.147290	1.148794	-1.578106
N	1.786598	-3.804385	0.248436
N	2.384533	-1.082712	-0.142305
N	2.320658	-3.628850	2.315701
N	1.690582	-5.007475	0.800801
N	2.013281	-4.887071	2.026304
C	-5.132999	3.444996	-0.693087
C	-5.559270	3.954391	-2.065195
C	-6.048358	2.334797	-0.192352
C	-5.115572	4.597518	0.302984
C	-3.326570	2.021813	-1.492208
C	-1.108945	1.017098	-1.975887
C	1.090395	0.409699	-2.146943
C	2.422815	-1.510655	1.059151
C	2.663744	-0.700323	2.273043
C	2.490682	0.608116	-1.633643
C	-1.494660	0.118176	-2.976676
C	2.183616	-2.945997	1.204061
C	0.817770	-0.502279	-3.152034
C	-0.501418	-0.638574	-3.563042
C	3.646783	-1.073136	3.185067
C	1.903674	0.442208	2.515761
C	3.873639	-0.308409	4.317598
C	2.123299	1.194129	3.657557
C	3.110466	0.823282	4.558980
C	1.463734	-3.625498	-1.147497
H	-5.628221	3.159185	-2.803096
H	-4.867828	4.713891	-2.433408
H	-6.542145	4.419911	-1.983614
H	-6.112124	1.503356	-0.889957
H	-5.711174	1.955692	0.773304
H	-7.054118	2.733431	-0.054970
H	-4.451174	5.397033	-0.026967
H	-4.789648	4.266501	1.289622
H	-6.116523	5.016144	0.404231
H	-1.517827	2.474776	-0.647084
H	3.207065	0.057317	-2.251364
H	2.755975	1.665359	-1.658293
H	-2.523098	0.024901	-3.282031
H	1.610251	-1.090408	-3.594305
H	-0.760447	-1.340774	-4.344725
H	4.232337	-1.965476	3.016666
H	1.134177	0.741461	1.816680
H	4.643058	-0.605801	5.017428
H	1.521127	2.073705	3.843109
H	3.282928	1.414996	5.448389
H	2.346278	-3.337984	-1.712808
H	1.085986	-4.576143	-1.510672
H	0.708641	-2.853995	-1.272188

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	1.452472
O1	C15	1.328792
O2	C20	1.414882
O2	N7	1.347183
O3	C15	1.204113
N4	C16	1.386422
N4	C15	1.370314
N4	H40	1.008713
N5	C16	1.324273
N5	C17	1.326380
N6	C30	1.443908
N6	N9	1.327310
N6	C22	1.344497
N7	C18	1.275969
N8	C22	1.311797
N8	N10	1.327159
N9	N10	1.272984
C11	C13	1.523535
C11	C12	1.524425
C11	C14	1.523407
C12	H33	1.090600
C12	H31	1.087016
C12	H32	1.091106
C13	H36	1.090567
C13	H35	1.090828
C13	H34	1.087204
C14	H37	1.090650
C14	H38	1.090529
C14	H39	1.089680
C16	C21	1.399434
C17	C20	1.504543
C17	C23	1.384282
C18	C19	1.479263
C18	C22	1.462334
C19	C25	1.391813
C19	C26	1.393555
C20	H42	1.090298
C20	H41	1.094606
C21	H43	1.076860
C21	C24	1.379502
C23	C24	1.388438
C23	H44	1.081446
C24	H45	1.082224
C25	H46	1.080511
C25	C27	1.385243
C26	C28	1.384673
C26	H47	1.081847
C27	H48	1.081762
C27	C29	1.386154
C28	C29	1.387296
C28	H49	1.081986
C29	H50	1.082089
C30	H52	1.085502
C30	H51	1.086796
C30	H53	1.086706

Total SCF energy

	Value	Units
Total Energy	-1384.97028415	Eh
Nuclear Repulsion	2812.90099843	Eh
Electronic Energy	-4197.87128258	Eh
One Electron Energy	-7474.78278597	Eh
Two Electron Energy	3276.91150339	Eh
Potential Energy	-2764.26704917	Eh
Kinetic Energy	1379.29676502	Eh
Virial Ratio	2.00411334
Dispersion correction	-0.025498383	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.71708	27.16630	-0.55077
y	24.22174	-22.05992	2.16182
z	-6.41649	4.95601	-1.46048
μ [Debye]			6.77751

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97028415	Eh
Final Single Point Energy	-1384.99578253
Nuclear Repulsion	2812.90099843	Eh
Dispersion correction	-0.025498383	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License