picarbutrazox_E_CONF227_gas

Title:	picarbutrazox_E_CONF227_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401537
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_CONF227_gas
O	-4.563041	1.131879	-2.446235
O	2.782617	-0.464841	-0.687756
O	-3.775887	2.939474	-1.334917
N	-2.427350	1.208058	-1.967751
N	-0.220827	0.745462	-1.824797
N	0.314161	-2.753594	1.756086
N	1.954985	-1.189136	0.093466
N	1.845918	-2.776474	3.256356
N	-0.130098	-3.462862	2.785857
N	0.790005	-3.468998	3.666259
C	-5.939142	1.583306	-2.553013
C	-6.622110	0.430409	-3.277645
C	-6.562967	1.771709	-1.175007
C	-6.026385	2.851075	-3.394606
C	-3.622100	1.869788	-1.865660
C	-1.179633	1.610860	-1.515067
C	1.025804	1.001608	-1.460688
C	2.432455	-1.506677	1.232107
C	3.748837	-1.110013	1.776578
C	2.066086	-0.022874	-1.827640
C	-0.934521	2.783615	-0.800040
C	1.552170	-2.327615	2.059512
C	1.379694	2.143980	-0.757025
C	0.372675	3.034689	-0.426503
C	4.649856	-2.074147	2.215600
C	4.090667	0.236472	1.864487
C	5.885125	-1.696556	2.716423
C	5.319243	0.611351	2.381129
C	6.221985	-0.354513	2.801255
C	-0.519240	-2.569812	0.589810
H	-7.677209	0.658512	-3.426507
H	-6.557828	-0.494298	-2.703242
H	-6.176682	0.256178	-4.257734
H	-6.142320	2.618809	-0.639339
H	-7.633900	1.945469	-1.287968
H	-6.439476	0.875997	-0.564627
H	-5.545314	2.710386	-4.363759
H	-5.574805	3.709162	-2.902603
H	-7.074700	3.087598	-3.580912
H	-2.414751	0.327704	-2.459615
H	1.591919	-0.860984	-2.343697
H	2.825188	0.407845	-2.483093
H	-1.727760	3.467844	-0.551077
H	2.409152	2.328966	-0.481521
H	0.601489	3.937370	0.124649
H	4.385638	-3.121602	2.172799
H	3.387149	0.995309	1.548904
H	6.580801	-2.454134	3.051047
H	5.572012	1.660496	2.457942
H	7.183364	-0.060760	3.201454
H	-0.682573	-1.514047	0.392273
H	-0.054947	-3.013979	-0.286620
H	-1.464639	-3.062224	0.796101

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	1.452185
O1	C15	1.329266
O2	N7	1.349031
O2	C20	1.417070
O3	C15	1.203980
N4	H40	1.008520
N4	C15	1.369575
N4	C16	1.387072
N5	C16	1.328215
N5	C17	1.323735
N6	C22	1.343946
N6	C30	1.445176
N6	N9	1.326972
N7	C18	1.274878
N8	C22	1.311563
N8	N10	1.327615
N9	N10	1.273474
C11	C14	1.524181
C11	C13	1.524321
C11	C12	1.523387
C12	H33	1.090567
C12	H31	1.089690
C12	H32	1.090483
C13	H34	1.086951
C13	H35	1.090803
C13	H36	1.090923
C14	H37	1.091091
C14	H39	1.090696
C14	H38	1.087338
C16	C21	1.395241
C17	C20	1.505458
C17	C23	1.387586
C18	C22	1.460630
C18	C19	1.478733
C19	C25	1.390730
C19	C26	1.391976
C20	H42	1.091500
C20	H41	1.092510
C21	H43	1.076745
C21	C24	1.382508
C23	C24	1.384447
C23	H44	1.081622
C24	H45	1.082108
C25	C27	1.385384
C25	H46	1.081113
C26	C28	1.384504
C26	H47	1.081834
C27	C29	1.386272
C27	H48	1.081602
C28	C29	1.387207
C28	H49	1.081895
C29	H50	1.081989
C30	H52	1.086730
C30	H51	1.086434
C30	H53	1.085728

Total SCF energy

	Value	Units
Total Energy	-1384.97071860	Eh
Nuclear Repulsion	2797.90440268	Eh
Electronic Energy	-4182.87512127	Eh
One Electron Energy	-7444.71683878	Eh
Two Electron Energy	3261.84171750	Eh
Potential Energy	-2764.27597051	Eh
Kinetic Energy	1379.30525191	Eh
Virial Ratio	2.00410748
Dispersion correction	-0.025569754	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.70975	28.32860	-0.38116
y	13.09845	-12.00308	1.09537
z	-17.54227	15.35013	-2.19214
μ [Debye]			6.30376

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.9707186	Eh
Final Single Point Energy	-1384.99628835
Nuclear Repulsion	2797.90440268	Eh
Dispersion correction	-0.025569754	Eh

Report data

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