picarbutrazox_E_CONF156_gas

Title:	picarbutrazox_E_CONF156_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401562
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_CONF156_gas
O	-3.366610	1.159885	0.799888
O	2.088109	-2.126750	-0.778200
O	-3.875678	-0.537205	2.210056
N	-1.999116	-0.542701	0.905600
N	-0.242650	-1.926120	0.596635
N	1.505412	-0.398703	-3.079903
N	2.347322	-0.987922	-0.091052
N	3.560333	0.197873	-3.096234
N	1.899975	-0.345426	-4.344243
N	3.122224	0.009192	-4.339569
C	-4.520107	1.988989	1.101958
C	-4.311474	3.203942	0.206845
C	-5.813036	1.277194	0.722084
C	-4.515262	2.415538	2.565098
C	-3.165689	-0.013044	1.391233
C	-1.377103	-1.730314	1.258886
C	0.487563	-2.994992	0.856568
C	2.550549	0.023112	-0.837908
C	2.759063	1.325733	-0.177976
C	1.790928	-3.168772	0.112249
C	-1.860087	-2.630908	2.206649
C	2.546463	-0.061684	-2.309471
C	0.103452	-3.950205	1.787061
C	-1.092662	-3.754204	2.455284
C	2.248973	1.530627	1.106206
C	3.437490	2.364945	-0.811472
C	2.418976	2.747393	1.740669
C	3.606372	3.581881	-0.168375
C	3.097764	3.778993	1.105187
C	0.149160	-0.757490	-2.744879
H	-4.287357	2.922704	-0.846555
H	-3.379179	3.717883	0.444244
H	-5.128209	3.912200	0.344752
H	-6.025713	0.429552	1.368566
H	-6.645976	1.976639	0.803167
H	-5.777689	0.929063	-0.311230
H	-5.297643	3.158516	2.725314
H	-3.564305	2.878601	2.833643
H	-4.701591	1.584935	3.241587
H	-1.475644	0.011918	0.246074
H	2.604945	-3.303216	0.833182
H	1.749132	-4.068288	-0.505610
H	-2.785949	-2.458102	2.728576
H	0.722111	-4.815935	1.984119
H	-1.431671	-4.476178	3.186487
H	1.709285	0.732629	1.598351
H	3.854640	2.219928	-1.798486
H	2.012388	2.895152	2.732507
H	4.141170	4.377911	-0.669142
H	3.225522	4.732378	1.600651
H	0.033927	-0.797138	-1.666137
H	-0.537230	-0.026864	-3.167222
H	-0.078603	-1.740203	-3.150301

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	1.452314
O1	C15	1.328842
O2	C20	1.402507
O2	N7	1.355099
O3	C15	1.203869
N4	H40	1.008266
N4	C16	1.386411
N4	C15	1.370134
N5	C16	1.328119
N5	C17	1.320327
N6	N9	1.325547
N6	C30	1.442355
N6	C22	1.338258
N7	C18	1.273297
N8	N10	1.331699
N8	C22	1.309312
N9	N10	1.272662
C11	C14	1.524056
C11	C12	1.523439
C11	C13	1.524015
C12	H31	1.090563
C12	H33	1.089818
C12	H32	1.090719
C13	H36	1.090955
C13	H35	1.090682
C13	H34	1.087045
C14	H38	1.091267
C14	H37	1.090782
C14	H39	1.087317
C16	C21	1.393771
C17	C20	1.510950
C17	C23	1.387728
C18	C19	1.475063
C18	C22	1.474010
C19	C26	1.393392
C19	C25	1.396888
C20	H42	1.092074
C20	H41	1.095647
C21	C24	1.382951
C21	H43	1.076796
C23	H44	1.082155
C23	C24	1.384062
C24	H45	1.082050
C25	C27	1.382738
C25	H46	1.081790
C26	C28	1.386733
C26	H47	1.081314
C27	C29	1.388809
C27	H48	1.082076
C28	C29	1.385459
C28	H49	1.081869
C29	H50	1.082012
C30	H51	1.085603
C30	H52	1.087805
C30	H53	1.087183

Total SCF energy

	Value	Units
Total Energy	-1384.96935288	Eh
Nuclear Repulsion	2900.67875269	Eh
Electronic Energy	-4285.64810557	Eh
One Electron Energy	-7650.00128719	Eh
Two Electron Energy	3364.35318162	Eh
Potential Energy	-2764.26694207	Eh
Kinetic Energy	1379.29758919	Eh
Virial Ratio	2.00411207
Dispersion correction	-0.026602937	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.77093	27.92414	-1.84679
y	13.98942	-14.04369	-0.05427
z	13.56689	-11.84544	1.72145
μ [Debye]			6.41871

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.96935288	Eh
Final Single Point Energy	-1384.99595582
Nuclear Repulsion	2900.67875269	Eh
Dispersion correction	-0.026602937	Eh

Report data

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