picarbutrazox_E_CONF460_gas

Title:	picarbutrazox_E_CONF460_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401438
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_CONF460_gas
O	-3.509221	2.512283	-0.721636
O	2.846355	0.242142	-0.320862
O	-3.628374	1.209363	-2.569806
N	-1.669264	1.583855	-1.455428
N	0.484006	0.968498	-1.719748
N	0.885916	-3.310132	0.535413
N	2.348357	-0.986961	-0.080159
N	1.723579	-3.287027	2.509186
N	0.535063	-4.436143	1.141771
N	1.039157	-4.407079	2.311904
C	-4.916288	2.865873	-0.663114
C	-4.989959	3.769164	0.561875
C	-5.332252	3.642833	-1.906921
C	-5.779424	1.627978	-0.448845
C	-3.015047	1.723157	-1.669810
C	-0.746272	0.864173	-2.197156
C	1.473153	0.325595	-2.322500
C	2.240238	-1.291529	1.154064
C	2.648497	-0.478006	2.317510
C	2.839949	0.486411	-1.712440
C	-1.055157	0.103334	-3.330623
C	1.633846	-2.599111	1.396026
C	1.278481	-0.454306	-3.449545
C	-0.011917	-0.551552	-3.952975
C	3.907823	0.114364	2.373788
C	1.766562	-0.301000	3.380375
C	4.273246	0.872865	3.473128
C	2.127808	0.473782	4.469814
C	3.382676	1.061369	4.519535
C	0.439343	-3.038011	-0.811914
H	-6.016113	4.101305	0.717219
H	-4.366418	4.655512	0.439872
H	-4.667627	3.245453	1.462425
H	-6.338923	4.037576	-1.764061
H	-4.668551	4.492029	-2.075844
H	-5.340420	3.023807	-2.800613
H	-6.806361	1.936695	-0.249427
H	-5.436775	1.056893	0.415265
H	-5.791476	0.973417	-1.316882
H	-1.263407	2.070172	-0.669867
H	3.560128	-0.161285	-2.223162
H	3.180438	1.518152	-1.813322
H	-2.062852	0.034375	-3.704357
H	2.104251	-0.976180	-3.913481
H	-0.210095	-1.148751	-4.833373
H	4.613565	-0.028830	1.567950
H	0.792926	-0.771466	3.360386
H	5.258244	1.318462	3.511900
H	1.430899	0.608682	5.286031
H	3.669134	1.658751	5.375034
H	0.010341	-2.041623	-0.876901
H	1.265215	-3.101494	-1.514872
H	-0.314091	-3.780245	-1.056644

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	1.328895
O1	C11	1.451995
O2	C20	1.412869
O2	N7	1.347826
O3	C15	1.204221
N4	C15	1.369853
N4	C16	1.385647
N4	H40	1.009123
N5	C17	1.324782
N5	C16	1.323777
N6	N9	1.326148
N6	C22	1.343728
N6	C30	1.445257
N7	C18	1.275836
N8	C22	1.311642
N8	N10	1.327355
N9	N10	1.274428
C11	C12	1.523798
C11	C13	1.524385
C11	C14	1.524237
C12	H32	1.090551
C12	H33	1.090487
C12	H31	1.089698
C13	H35	1.090948
C13	H34	1.090696
C13	H36	1.087173
C14	H38	1.090978
C14	H39	1.087237
C14	H37	1.090721
C16	C21	1.399655
C17	C20	1.505379
C17	C23	1.384331
C18	C19	1.477194
C18	C22	1.461515
C19	C26	1.392416
C19	C25	1.392829
C20	H41	1.094991
C20	H42	1.091146
C21	H43	1.076978
C21	C24	1.380053
C23	H44	1.081427
C23	C24	1.388534
C24	H45	1.082138
C25	C27	1.384704
C25	H46	1.080718
C26	H47	1.081529
C26	C28	1.384797
C27	C29	1.386945
C27	H48	1.081795
C28	C29	1.386515
C28	H49	1.081707
C29	H50	1.082036
C30	H53	1.085572
C30	H51	1.086764
C30	H52	1.086391

Total SCF energy

	Value	Units
Total Energy	-1384.96993278	Eh
Nuclear Repulsion	2852.66211945	Eh
Electronic Energy	-4237.63205223	Eh
One Electron Energy	-7554.33077078	Eh
Two Electron Energy	3316.69871856	Eh
Potential Energy	-2764.26768190	Eh
Kinetic Energy	1379.29774913	Eh
Virial Ratio	2.00411237
Dispersion correction	-0.026136924	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.98296	25.70088	-0.28208
y	21.15698	-19.05752	2.09946
z	-6.03906	4.64782	-1.39124
μ [Debye]			6.44176

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.96993278	Eh
Final Single Point Energy	-1384.9960697
Nuclear Repulsion	2852.66211945	Eh
Dispersion correction	-0.026136924	Eh

Report data

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