picarbutrazox_E_CONF92_gas

Title:	picarbutrazox_E_CONF92_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401410
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_CONF92_gas
O	-4.576598	1.245514	-3.105045
O	2.727405	-0.394033	-0.578872
O	-4.153670	2.593342	-1.336529
N	-2.565265	1.223324	-2.241564
N	-0.402939	0.741926	-1.803445
N	0.503498	-2.456072	2.254280
N	2.023653	-1.170998	0.273056
N	2.308995	-2.965928	3.292849
N	0.183641	-3.250451	3.266814
N	1.264913	-3.543132	3.874307
C	-5.971666	1.613874	-3.271362
C	-6.784721	1.249379	-2.034371
C	-6.105880	3.091308	-3.620300
C	-6.411184	0.758330	-4.452994
C	-3.816068	1.773043	-2.150513
C	-1.452467	1.474809	-1.453014
C	0.735720	0.877678	-1.142754
C	2.635855	-1.491284	1.345332
C	4.019897	-1.141441	1.723748
C	1.873461	0.018086	-1.627638
C	-1.415176	2.384993	-0.395854
C	1.836538	-2.287095	2.275206
C	0.886811	1.759404	-0.082198
C	-0.217455	2.513010	0.282888
C	5.077753	-1.340056	0.839639
C	4.277730	-0.609203	2.984283
C	6.369877	-1.011485	1.213456
C	5.568148	-0.263190	3.347333
C	6.617562	-0.466501	2.464421
C	-0.527809	-1.928731	1.389110
H	-6.641481	0.201554	-1.766245
H	-7.844831	1.390198	-2.248721
H	-6.534577	1.866148	-1.174944
H	-7.141086	3.302823	-3.890553
H	-5.839519	3.740471	-2.789968
H	-5.484367	3.348952	-4.478904
H	-6.307536	-0.304940	-4.234248
H	-5.826379	0.982725	-5.345620
H	-7.458762	0.951550	-4.682460
H	-2.402259	0.538222	-2.963725
H	1.469885	-0.840369	-2.170809
H	2.516132	0.580575	-2.308276
H	-2.280137	2.963738	-0.119355
H	1.829308	1.854002	0.438643
H	-0.148507	3.212266	1.105979
H	4.898693	-1.769765	-0.135715
H	3.470009	-0.468662	3.689184
H	7.186161	-1.183409	0.524761
H	5.754847	0.153455	4.327741
H	7.627752	-0.208004	2.753142
H	-0.451547	-0.846545	1.319954
H	-0.444147	-2.343290	0.388796
H	-1.482178	-2.204073	1.826869

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	1.329595
O1	C11	1.452434
O2	C20	1.413850
O2	N7	1.350823
O3	C15	1.203925
N4	H40	1.008688
N4	C15	1.369303
N4	C16	1.386858
N5	C16	1.327188
N5	C17	1.323437
N6	C22	1.343870
N6	N9	1.326111
N6	C30	1.445753
N7	C18	1.275598
N8	C22	1.311346
N8	N10	1.327164
N9	N10	1.274307
C11	C12	1.524487
C11	C13	1.524002
C11	C14	1.523609
C12	H33	1.087010
C12	H32	1.090692
C12	H31	1.091030
C13	H34	1.090608
C13	H35	1.087112
C13	H36	1.090807
C14	H38	1.090473
C14	H39	1.089683
C14	H37	1.090475
C16	C21	1.395497
C17	C20	1.506143
C17	C23	1.387461
C18	C22	1.461810
C18	C19	1.476875
C19	C26	1.392373
C19	C25	1.392895
C20	H42	1.092103
C20	H41	1.093093
C21	C24	1.382612
C21	H43	1.076826
C23	C24	1.385862
C23	H44	1.080983
C24	H45	1.082216
C25	C27	1.384660
C25	H46	1.080753
C26	C28	1.384453
C26	H47	1.081226
C27	H48	1.081748
C27	C29	1.386820
C28	H49	1.081503
C28	C29	1.386412
C29	H50	1.081972
C30	H51	1.087072
C30	H53	1.085480
C30	H52	1.086042

Total SCF energy

	Value	Units
Total Energy	-1384.97237340	Eh
Nuclear Repulsion	2781.77735243	Eh
Electronic Energy	-4166.74972582	Eh
One Electron Energy	-7412.38219234	Eh
Two Electron Energy	3245.63246652	Eh
Potential Energy	-2764.27389131	Eh
Kinetic Energy	1379.30151791	Eh
Virial Ratio	2.00411140
Dispersion correction	-0.025706198	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.92367	29.38528	-0.53839
y	14.30358	-12.84494	1.45865
z	-20.28855	18.22520	-2.06334
μ [Debye]			6.56695

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.9723734	Eh
Final Single Point Energy	-1384.99807959
Nuclear Repulsion	2781.77735243	Eh
Dispersion correction	-0.025706198	Eh

Report data

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