picarbutrazox_E_CONF443_gas

Title:	picarbutrazox_E_CONF443_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401444
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_CONF443_gas
O	-3.632545	2.843714	-0.793164
O	2.711912	0.223360	-0.290463
O	-3.853835	1.236258	-2.371154
N	-1.840233	1.757194	-1.425164
N	0.290168	1.055605	-1.670282
N	1.506174	-3.693181	0.461656
N	2.396414	-1.071425	-0.090602
N	2.048710	-3.435038	2.519603
N	1.293160	-4.842723	1.089197
N	1.618957	-4.673060	2.308884
C	-5.025649	3.251397	-0.762709
C	-5.031286	4.364094	0.277696
C	-5.461001	3.803813	-2.114999
C	-5.919355	2.105052	-0.305146
C	-3.191780	1.888333	-1.605095
C	-0.958519	0.917008	-2.087090
C	1.246021	0.321175	-2.220635
C	2.361475	-1.426313	1.134243
C	2.667103	-0.582779	2.309194
C	2.632837	0.520715	-1.671761
C	-1.321813	0.022640	-3.100235
C	1.981847	-2.817853	1.363828
C	0.997161	-0.587636	-3.235040
C	-0.313272	-0.724620	-3.673466
C	3.871212	0.110529	2.392939
C	1.747730	-0.481766	3.348531
C	4.149756	0.891692	3.502022
C	2.021016	0.314976	4.447795
C	3.223158	1.001105	4.528222
C	1.216275	-3.571988	-0.947852
H	-6.040468	4.757823	0.395695
H	-4.383312	5.189254	-0.020000
H	-4.697600	4.000484	1.250108
H	-6.452424	4.247919	-2.018142
H	-4.783122	4.588668	-2.453862
H	-5.514358	3.034920	-2.881751
H	-6.931118	2.479989	-0.146025
H	-5.570220	1.692128	0.642291
H	-5.972538	1.302293	-1.036443
H	-1.394178	2.346407	-0.738111
H	3.356471	-0.076809	-2.235422
H	2.921673	1.569666	-1.745018
H	-2.344308	-0.074999	-3.423895
H	1.798930	-1.174237	-3.662392
H	-0.554119	-1.423596	-4.463798
H	4.601648	0.029486	1.599750
H	0.816772	-1.030054	3.302607
H	5.093485	1.416915	3.564312
H	1.297101	0.390121	5.247987
H	3.440645	1.615369	5.392001
H	2.131080	-3.432493	-1.518133
H	0.727892	-4.492163	-1.253425
H	0.562822	-2.724092	-1.134810

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	1.451851
O1	C15	1.329007
O2	C20	1.415153
O2	N7	1.347572
O3	C15	1.204311
N4	C15	1.369763
N4	C16	1.386174
N4	H40	1.009048
N5	C16	1.323691
N5	C17	1.325115
N6	N9	1.326887
N6	C30	1.444106
N6	C22	1.344016
N7	C18	1.275700
N8	C22	1.311947
N8	N10	1.327324
N9	N10	1.273800
C11	C14	1.523870
C11	C13	1.524265
C11	C12	1.523341
C12	H32	1.090588
C12	H33	1.090479
C12	H31	1.089676
C13	H34	1.090656
C13	H36	1.087176
C13	H35	1.091030
C14	H37	1.090670
C14	H38	1.090889
C14	H39	1.087219
C16	C21	1.399407
C17	C20	1.504772
C17	C23	1.384517
C18	C19	1.478333
C18	C22	1.460551
C19	C26	1.391284
C19	C25	1.391965
C20	H41	1.094712
C20	H42	1.090455
C21	H43	1.076933
C21	C24	1.379908
C23	H44	1.081464
C23	C24	1.388602
C24	H45	1.082220
C25	C27	1.384871
C25	H46	1.081320
C26	H47	1.081393
C26	C28	1.384870
C27	C29	1.386954
C27	H48	1.081833
C28	C29	1.386502
C28	H49	1.081669
C29	H50	1.082005
C30	H51	1.086990
C30	H53	1.086684
C30	H52	1.085640

Total SCF energy

	Value	Units
Total Energy	-1384.96994188	Eh
Nuclear Repulsion	2820.94898698	Eh
Electronic Energy	-4205.91892886	Eh
One Electron Energy	-7490.98983203	Eh
Two Electron Energy	3285.07090317	Eh
Potential Energy	-2764.26935554	Eh
Kinetic Energy	1379.29941366	Eh
Virial Ratio	2.00411117
Dispersion correction	-0.025433124	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.65371	26.28454	-0.36918
y	22.90304	-20.83989	2.06315
z	-6.97159	5.48089	-1.49070
μ [Debye]			6.53745

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.96994188	Eh
Final Single Point Energy	-1384.99537501
Nuclear Repulsion	2820.94898698	Eh
Dispersion correction	-0.025433124	Eh

Report data

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