picarbutrazox_E_CONF251_gas

Title:	picarbutrazox_E_CONF251_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401522
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_CONF251_gas
O	-2.437218	2.188706	0.374328
O	3.323120	-0.556332	-0.260870
O	-2.591515	2.209127	-1.885388
N	-0.665213	1.651638	-0.791211
N	1.331785	0.795539	-1.367798
N	0.687774	-3.795871	-0.208037
N	2.549756	-1.672698	-0.226616
N	0.203955	-3.323145	1.826193
N	-0.127175	-4.737302	0.248075
N	-0.405702	-4.442728	1.456275
C	-3.807625	2.579184	0.644067
C	-4.093802	3.971871	0.095366
C	-4.786704	1.543010	0.103294
C	-3.863995	2.597662	2.166890
C	-1.974474	2.038643	-0.865332
C	0.178916	1.264674	-1.819559
C	2.240197	0.351267	-2.216252
C	1.719280	-1.710334	0.741242
C	1.477194	-0.662050	1.752534
C	3.516869	-0.170621	-1.598455
C	-0.117927	1.338958	-3.182394
C	0.892833	-2.916547	0.786646
C	2.044095	0.360407	-3.588666
C	0.845065	0.876133	-4.060258
C	2.516877	-0.047786	2.442559
C	0.167487	-0.243332	1.981949
C	2.249737	0.975698	3.338382
C	-0.094238	0.796071	2.858611
C	0.948406	1.408193	3.539743
C	1.166152	-3.842920	-1.570377
H	-4.094841	3.996954	-0.991575
H	-3.361593	4.693750	0.460279
H	-5.076320	4.299204	0.437732
H	-4.814678	1.524662	-0.983264
H	-4.536665	0.543841	0.463051
H	-5.790603	1.776546	0.459700
H	-4.860081	2.887268	2.500526
H	-3.150886	3.310649	2.582631
H	-3.649106	1.612124	2.582859
H	-0.258427	1.527224	0.126744
H	3.920853	-0.997367	-2.193812
H	4.270567	0.619196	-1.564327
H	-1.056634	1.731857	-3.535755
H	2.796389	-0.022647	-4.265497
H	0.650784	0.910478	-5.124389
H	3.536923	-0.371946	2.294696
H	-0.654302	-0.725449	1.469533
H	3.064972	1.440632	3.876428
H	-1.114324	1.120683	3.013460
H	0.745201	2.215392	4.230944
H	2.234812	-4.035468	-1.596075
H	0.631980	-4.645541	-2.069359
H	0.969941	-2.899661	-2.073553

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	1.331694
O1	C11	1.450258
O2	C20	1.405505
O2	N7	1.358506
O3	C15	1.204292
N4	C16	1.385566
N4	H40	1.011729
N4	C15	1.367271
N5	C16	1.324116
N5	C17	1.320024
N6	C22	1.343374
N6	C30	1.444655
N6	N9	1.326074
N7	C18	1.275875
N8	C22	1.311691
N8	N10	1.327399
N9	N10	1.274401
C11	C14	1.523978
C11	C12	1.523991
C11	C13	1.524693
C12	H31	1.087231
C12	H33	1.090735
C12	H32	1.091055
C13	H35	1.091001
C13	H34	1.087073
C13	H36	1.090586
C14	H37	1.089666
C14	H38	1.090741
C14	H39	1.091097
C16	C21	1.396765
C17	C20	1.511268
C17	C23	1.386384
C18	C19	1.476556
C18	C22	1.462883
C19	C25	1.390825
C19	C26	1.394019
C20	H42	1.092262
C20	H41	1.095975
C21	H43	1.077221
C21	C24	1.382825
C23	C24	1.387820
C23	H44	1.082024
C24	H45	1.082266
C25	C27	1.386139
C25	H46	1.080480
C26	C28	1.384700
C26	H47	1.081824
C27	H48	1.081788
C27	C29	1.386023
C28	H49	1.081631
C28	C29	1.387711
C29	H50	1.081953
C30	H51	1.086172
C30	H53	1.086933
C30	H52	1.085598

Total SCF energy

	Value	Units
Total Energy	-1384.96627318	Eh
Nuclear Repulsion	3001.91114316	Eh
Electronic Energy	-4386.87741634	Eh
One Electron Energy	-7852.95651661	Eh
Two Electron Energy	3466.07910027	Eh
Potential Energy	-2764.26583391	Eh
Kinetic Energy	1379.29956073	Eh
Virial Ratio	2.00410840
Dispersion correction	-0.029951592	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.32869	20.08843	0.75975
y	19.69709	-18.12161	1.57547
z	-0.11108	-1.04119	-1.15226
μ [Debye]			5.32386

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.96627318	Eh
Final Single Point Energy	-1384.99622477
Nuclear Repulsion	3001.91114316	Eh
Dispersion correction	-0.029951592	Eh

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