picarbutrazox_E_CONF194_gas

Title:	picarbutrazox_E_CONF194_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401549
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_CONF194_gas
O	-5.768690	0.683057	0.326415
O	1.646094	-1.258842	-1.606388
O	-4.784607	-0.117014	2.203773
N	-3.764161	-0.171366	0.159386
N	-1.750966	-0.800320	-0.638748
N	4.557156	-1.675983	-1.763504
N	1.950039	-0.012775	-1.163512
N	4.528183	-1.664384	0.376495
N	5.337085	-2.663685	-1.346011
N	5.311131	-2.644254	-0.073703
C	-7.008265	1.112249	0.943599
C	-7.795060	1.679838	-0.231571
C	-7.756921	-0.070669	1.546395
C	-6.751098	2.204409	1.975410
C	-4.786465	0.113591	1.021827
C	-2.525530	-0.732765	0.435139
C	-0.533132	-1.306898	-0.530336
C	3.138572	0.090451	-0.716283
C	3.593206	1.407365	-0.237611
C	0.250851	-1.356115	-1.814812
C	-2.111396	-1.176374	1.691438
C	4.053980	-1.064333	-0.685602
C	-0.019103	-1.779992	0.666993
C	-0.836762	-1.703209	1.783877
C	4.777923	1.540717	0.482770
C	2.829675	2.547619	-0.502145
C	5.191025	2.788074	0.927060
C	3.247501	3.787301	-0.058356
C	4.431824	3.913902	0.657124
C	4.332535	-1.437890	-3.167118
H	-7.268420	2.514036	-0.696672
H	-8.763341	2.044902	0.110087
H	-7.973611	0.920816	-0.994131
H	-7.254745	-0.477876	2.420417
H	-8.752567	0.252776	1.852591
H	-7.882961	-0.868257	0.812742
H	-7.704300	2.616763	2.308567
H	-6.173252	3.022602	1.543026
H	-6.224376	1.831488	2.850378
H	-3.878900	0.089073	-0.808058
H	0.107538	-2.317988	-2.312428
H	-0.101947	-0.568380	-2.485106
H	-2.753086	-1.106547	2.553576
H	0.981192	-2.184286	0.734329
H	-0.476716	-2.055282	2.741644
H	5.373205	0.671232	0.724269
H	1.908166	2.455597	-1.060023
H	6.110150	2.873795	1.490926
H	2.647365	4.661604	-0.272726
H	4.757317	4.886197	1.002446
H	3.562490	-2.104240	-3.548320
H	4.017347	-0.408448	-3.314213
H	5.260748	-1.607751	-3.704537

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	1.331411
O1	C11	1.449713
O2	N7	1.356910
O2	C20	1.414074
O3	C15	1.204234
N4	H40	1.008435
N4	C16	1.387593
N4	C15	1.367520
N5	C17	1.323440
N5	C16	1.325800
N6	N9	1.325951
N6	C22	1.337600
N6	C30	1.441276
N7	C18	1.274080
N8	N10	1.332603
N8	C22	1.308809
N9	N10	1.272721
C11	C12	1.523886
C11	C14	1.524330
C11	C13	1.524186
C12	H31	1.090667
C12	H32	1.089757
C12	H33	1.090639
C13	H34	1.087158
C13	H36	1.090999
C13	H35	1.090726
C14	H38	1.091009
C14	H39	1.087233
C14	H37	1.090699
C16	C21	1.395200
C17	C23	1.386232
C17	C20	1.505633
C18	C19	1.473120
C18	C22	1.473920
C19	C25	1.392941
C19	C26	1.397547
C20	H41	1.092410
C20	H42	1.092834
C21	C24	1.382314
C21	H43	1.076998
C23	H44	1.081008
C23	C24	1.386323
C24	H45	1.082084
C25	C27	1.387064
C25	H46	1.081058
C26	H47	1.081145
C26	C28	1.381426
C27	H48	1.081704
C27	C29	1.384464
C28	H49	1.081907
C28	C29	1.389446
C29	H50	1.081920
C30	H52	1.086615
C30	H53	1.085933
C30	H51	1.087339

Total SCF energy

	Value	Units
Total Energy	-1384.97204023	Eh
Nuclear Repulsion	2753.34342393	Eh
Electronic Energy	-4138.31546416	Eh
One Electron Energy	-7355.77467132	Eh
Two Electron Energy	3217.45920715	Eh
Potential Energy	-2764.26682489	Eh
Kinetic Energy	1379.29478466	Eh
Virial Ratio	2.00411606
Dispersion correction	-0.024767596	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.58839	36.31974	-1.26865
y	14.35106	-12.90977	1.44129
z	1.56785	-3.13016	-1.56232
μ [Debye]			6.29198

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97204023	Eh
Final Single Point Energy	-1384.99680783
Nuclear Repulsion	2753.34342393	Eh
Dispersion correction	-0.024767596	Eh

Report data

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