picarbutrazox_E_CONF393_gas

Title:	picarbutrazox_E_CONF393_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401463
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_CONF393_gas
O	-3.808009	3.187831	-0.980643
O	2.512281	0.189737	-0.183919
O	-4.075249	1.423031	-2.371517
N	-2.057015	1.956518	-1.442280
N	0.050719	1.157589	-1.591766
N	1.872113	-3.887107	0.384831
N	2.332383	-1.137704	-0.045834
N	2.511156	-3.675233	2.418490
N	1.858475	-5.089716	0.946406
N	2.243922	-4.947511	2.151475
C	-5.190785	3.631273	-1.002334
C	-6.108462	2.571010	-0.405462
C	-5.167248	4.864267	-0.107778
C	-5.620492	4.022160	-2.411480
C	-3.397857	2.126110	-1.666779
C	-1.201001	1.020465	-2.001979
C	0.982614	0.340701	-2.064676
C	2.457579	-1.564309	1.150490
C	2.749774	-0.743516	2.346313
C	2.378286	0.553412	-1.546344
C	-1.593372	0.038168	-2.917733
C	2.283780	-3.006435	1.313203
C	0.702541	-0.658208	-2.981323
C	-0.612031	-0.800636	-3.404025
C	1.948026	0.350935	2.661224
C	3.830930	-1.056944	3.164181
C	2.224246	1.116238	3.781890
C	4.113740	-0.278296	4.274517
C	3.310448	0.807185	4.587425
C	1.464769	-3.729139	-0.991034
H	-7.106566	2.991516	-0.276409
H	-5.755564	2.257231	0.578032
H	-6.196620	1.692755	-1.040454
H	-4.494727	5.627486	-0.500822
H	-6.165115	5.297732	-0.046698
H	-4.847841	4.615470	0.904809
H	-5.703472	3.164836	-3.074497
H	-4.922393	4.736800	-2.849923
H	-6.597346	4.505236	-2.365794
H	-1.596433	2.604269	-0.821144
H	3.103027	0.007018	-2.157591
H	2.631091	1.613148	-1.574196
H	-2.618004	-0.056751	-3.235138
H	1.487416	-1.304007	-3.350229
H	-0.876460	-1.569119	-4.118576
H	1.101950	0.602241	2.035939
H	4.450458	-1.913280	2.939082
H	1.589752	1.958163	4.024822
H	4.959278	-0.527919	4.901235
H	3.527591	1.409569	5.459724
H	0.668921	-2.993704	-1.074022
H	2.300794	-3.403399	-1.604493
H	1.112070	-4.697665	-1.332040

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	1.452302
O1	C15	1.329007
O2	C20	1.416480
O2	N7	1.346674
O3	C15	1.204091
N4	C16	1.386441
N4	C15	1.370043
N4	H40	1.008725
N5	C17	1.326416
N5	C16	1.324342
N6	N9	1.327336
N6	C30	1.443568
N6	C22	1.344220
N7	C18	1.276267
N8	C22	1.311735
N8	N10	1.327178
N9	N10	1.273178
C11	C12	1.523990
C11	C14	1.524183
C11	C13	1.523502
C12	H31	1.090730
C12	H32	1.090988
C12	H33	1.087345
C13	H34	1.090537
C13	H36	1.090529
C13	H35	1.089661
C14	H39	1.090731
C14	H37	1.086960
C14	H38	1.091002
C16	C21	1.399095
C17	C20	1.503933
C17	C23	1.384378
C18	C19	1.479551
C18	C22	1.461646
C19	C25	1.392764
C19	C26	1.391418
C20	H42	1.089829
C20	H41	1.094266
C21	H43	1.076859
C21	C24	1.379530
C23	C24	1.388187
C23	H44	1.081285
C24	H45	1.082161
C25	C27	1.384875
C25	H46	1.081656
C26	H47	1.080646
C26	C28	1.385323
C27	H48	1.081867
C27	C29	1.387168
C28	H49	1.081675
C28	C29	1.386167
C29	H50	1.082092
C30	H53	1.085691
C30	H52	1.086911
C30	H51	1.086796

Total SCF energy

	Value	Units
Total Energy	-1384.97029178	Eh
Nuclear Repulsion	2794.67666242	Eh
Electronic Energy	-4179.64695420	Eh
One Electron Energy	-7438.30992181	Eh
Two Electron Energy	3258.66296762	Eh
Potential Energy	-2764.27087865	Eh
Kinetic Energy	1379.30058687	Eh
Virial Ratio	2.00411057
Dispersion correction	-0.025266283	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.23177	27.57419	-0.65758
y	24.94850	-22.81164	2.13686
z	-7.85502	6.38538	-1.46964
μ [Debye]			6.80063

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97029178	Eh
Final Single Point Energy	-1384.99555806
Nuclear Repulsion	2794.67666242	Eh
Dispersion correction	-0.025266283	Eh

Report data

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