picarbutrazox_Z_CONF361_gas

Title:	picarbutrazox_Z_CONF361_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401044
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_Z_CONF361_gas
O	-6.223241	0.515662	-0.097742
O	1.653368	0.109910	-0.421390
O	-5.611040	-1.628765	0.288715
N	-4.099088	-0.002096	-0.244959
N	-1.863290	0.085734	-0.552268
N	3.370153	-0.705316	1.771065
N	2.673387	0.893486	-0.835379
N	4.639738	-1.685971	0.354498
N	3.728435	-1.871302	2.290154
N	4.482546	-2.442479	1.438988
C	-7.647779	0.318204	0.101564
C	-8.221434	1.714203	-0.108700
C	-8.212673	-0.638705	-0.941635
C	-7.942852	-0.152726	1.521225
C	-5.353967	-0.485673	0.011199
C	-2.892177	-0.687053	-0.234893
C	-0.643659	-0.432167	-0.583462
C	3.802182	0.547359	-0.352800
C	4.987619	1.343088	-0.721625
C	0.433152	0.526325	-1.005565
C	-2.747406	-2.038701	0.084836
C	3.937233	-0.600780	0.562472
C	-0.385351	-1.761704	-0.287993
C	-1.468667	-2.559209	0.051958
C	6.276763	0.842939	-0.549558
C	4.824890	2.621904	-1.260822
C	7.377064	1.605350	-0.912424
C	5.925573	3.377402	-1.617840
C	7.207986	2.872083	-1.445454
C	2.480709	0.180110	2.481015
H	-9.303515	1.693118	0.018430
H	-8.009102	2.084930	-1.112054
H	-7.814699	2.424422	0.611967
H	-9.300913	-0.648354	-0.869051
H	-7.954877	-0.313173	-1.950552
H	-7.860862	-1.658130	-0.803997
H	-9.020870	-0.136470	1.686504
H	-7.489049	0.513901	2.256041
H	-7.592879	-1.165005	1.706502
H	-4.007874	0.973709	-0.482944
H	0.524245	0.533953	-2.097103
H	0.168620	1.537914	-0.686431
H	-3.594322	-2.649638	0.347045
H	0.615891	-2.165296	-0.324178
H	-1.315296	-3.602728	0.293647
H	6.428895	-0.153052	-0.158085
H	3.829519	3.022624	-1.393574
H	8.370895	1.199487	-0.779222
H	5.783534	4.367611	-2.029958
H	8.068697	3.465192	-1.724695
H	2.726709	0.145836	3.538260
H	2.611367	1.195488	2.117247
H	1.446379	-0.122978	2.335974

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	1.451903
O1	C15	1.330480
O2	C20	1.415482
O2	N7	1.351228
O3	C15	1.204060
N4	H40	1.008540
N4	C15	1.369009
N4	C16	1.387769
N5	C16	1.325343
N5	C17	1.325403
N6	C22	1.339106
N6	N9	1.325648
N6	C30	1.441915
N7	C18	1.275486
N8	C22	1.309353
N8	N10	1.331590
N9	N10	1.272560
C11	C14	1.524559
C11	C12	1.523845
C11	C13	1.524154
C12	H31	1.089727
C12	H32	1.090524
C12	H33	1.090507
C13	H35	1.091029
C13	H34	1.090701
C13	H36	1.087172
C14	H37	1.090736
C14	H38	1.091001
C14	H39	1.086976
C16	C21	1.396473
C17	C23	1.386252
C17	C20	1.502132
C18	C19	1.474611
C18	C22	1.474512
C19	C25	1.393430
C19	C26	1.397349
C20	H42	1.093223
C20	H41	1.095359
C21	C24	1.381008
C21	H43	1.076691
C23	C24	1.387499
C23	H44	1.080130
C24	H45	1.082067
C25	C27	1.386941
C25	H46	1.080922
C26	C28	1.381934
C26	H47	1.081186
C27	H48	1.081743
C27	C29	1.384674
C28	C29	1.389117
C28	H49	1.081910
C29	H50	1.081932
C30	H51	1.086028
C30	H53	1.087537
C30	H52	1.086458

Total SCF energy

	Value	Units
Total Energy	-1384.97189097	Eh
Nuclear Repulsion	2707.52036189	Eh
Electronic Energy	-4092.49225287	Eh
One Electron Energy	-7263.75263409	Eh
Two Electron Energy	3171.26038122	Eh
Potential Energy	-2764.25131282	Eh
Kinetic Energy	1379.27942185	Eh
Virial Ratio	2.00412713
Dispersion correction	-0.024478460	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.92264	38.45199	-1.47065
y	10.18766	-8.07976	2.10790
z	0.83804	-0.77921	0.05883
μ [Debye]			6.53471

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97189097	Eh
Final Single Point Energy	-1384.99636943
Nuclear Repulsion	2707.52036189	Eh
Dispersion correction	-0.024478460	Eh

Report data

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