picarbutrazox_E_CONF147_gas

Title:	picarbutrazox_E_CONF147_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401566
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_CONF147_gas
O	-4.509268	0.712498	-2.795749
O	2.821072	-0.465524	-0.575134
O	-3.905598	2.525424	-1.581096
N	-2.406502	0.927976	-2.230026
N	-0.199766	0.560092	-1.927498
N	0.163131	-1.444937	2.437369
N	1.951661	-0.881694	0.367192
N	1.747226	-2.352464	3.561385
N	-0.364899	-1.988234	3.526565
N	0.586519	-2.525390	4.181497
C	-5.920733	1.037887	-2.904620
C	-6.119628	2.341863	-3.667837
C	-6.478554	-0.127082	-3.712835
C	-6.577117	1.078705	-1.529780
C	-3.651173	1.494520	-2.148758
C	-1.212129	1.387871	-1.697150
C	1.007549	0.866606	-1.481666
C	2.470202	-1.264670	1.466581
C	3.910079	-1.307305	1.802345
C	2.091858	-0.144682	-1.749066
C	-1.063458	2.577249	-0.982783
C	1.486666	-1.680859	2.466214
C	1.269881	2.034650	-0.779850
C	0.207075	2.887552	-0.532446
C	4.702067	-0.171921	1.648581
C	4.487642	-2.482837	2.274219
C	6.050424	-0.212755	1.960336
C	5.840639	-2.523676	2.569712
C	6.624172	-1.390685	2.414731
C	-0.679533	-0.733451	1.500879
H	-5.772677	3.207695	-3.109420
H	-7.182018	2.479978	-3.871880
H	-5.602641	2.315344	-4.628292
H	-6.326328	-1.076918	-3.199225
H	-7.550001	0.004021	-3.861925
H	-6.009712	-0.190321	-4.695381
H	-6.243779	1.924520	-0.933900
H	-6.378955	0.160495	-0.974905
H	-7.657834	1.160801	-1.650490
H	-2.317836	0.054994	-2.727577
H	1.645193	-1.039444	-2.189751
H	2.838897	0.246488	-2.442190
H	-1.899353	3.229452	-0.793860
H	2.267759	2.264470	-0.432296
H	0.363366	3.806678	0.017011
H	4.265133	0.753132	1.298701
H	3.880462	-3.364714	2.418750
H	6.654062	0.677869	1.847264
H	6.280158	-3.443514	2.931231
H	7.679105	-1.423284	2.652892
H	-0.293338	0.267194	1.321876
H	-0.731063	-1.255309	0.549313
H	-1.667947	-0.670216	1.945763

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	1.452572
O1	C15	1.329091
O2	N7	1.347980
O2	C20	1.418735
O3	C15	1.204050
N4	H40	1.008720
N4	C15	1.369957
N4	C16	1.386357
N5	C17	1.322999
N5	C16	1.327839
N6	C22	1.344707
N6	C30	1.446827
N6	N9	1.326776
N7	C18	1.274446
N8	C22	1.310856
N8	N10	1.327284
N9	N10	1.273840
C11	C12	1.523946
C11	C14	1.524038
C11	C13	1.523656
C12	H33	1.091079
C12	H32	1.090588
C12	H31	1.087138
C13	H36	1.090508
C13	H35	1.089686
C13	H34	1.090484
C14	H39	1.090532
C14	H37	1.087010
C14	H38	1.090992
C16	C21	1.395365
C17	C20	1.506629
C17	C23	1.387693
C18	C19	1.479122
C18	C22	1.462813
C19	C26	1.392164
C19	C25	1.392834
C20	H42	1.091559
C20	H41	1.092846
C21	H43	1.076931
C21	C24	1.383237
C23	H44	1.081375
C23	C24	1.384994
C24	H45	1.082184
C25	C27	1.384531
C25	H46	1.081226
C26	H47	1.080400
C26	C28	1.385491
C27	H48	1.081839
C27	C29	1.386788
C28	H49	1.081654
C28	C29	1.386222
C29	H50	1.081974
C30	H51	1.087419
C30	H53	1.085764
C30	H52	1.086494

Total SCF energy

	Value	Units
Total Energy	-1384.97029291	Eh
Nuclear Repulsion	2811.16780820	Eh
Electronic Energy	-4196.13810110	Eh
One Electron Energy	-7471.14843979	Eh
Two Electron Energy	3275.01033868	Eh
Potential Energy	-2764.26865898	Eh
Kinetic Energy	1379.29836607	Eh
Virial Ratio	2.00411218
Dispersion correction	-0.026552881	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.13404	27.88579	-0.24825
y	9.95882	-8.88977	1.06905
z	-19.38088	17.11754	-2.26334
μ [Debye]			6.39361

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97029291	Eh
Final Single Point Energy	-1384.99684579
Nuclear Repulsion	2811.1678082	Eh
Dispersion correction	-0.026552881	Eh

Report data

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