picarbutrazox_E_CONF291_gas

Title:	picarbutrazox_E_CONF291_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401502
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_CONF291_gas
O	-3.053511	1.955954	-0.070108
O	3.086494	-0.208187	-0.381413
O	-3.015216	2.130247	-2.327923
N	-1.187282	1.496669	-1.110611
N	0.927997	0.863307	-1.570315
N	0.593387	-3.498684	0.100164
N	2.316926	-1.309116	-0.250734
N	0.664459	-3.222947	2.223761
N	-0.109818	-4.472722	0.664269
N	-0.055874	-4.296737	1.924002
C	-4.449713	2.310600	0.113236
C	-4.717095	3.729025	-0.374981
C	-5.360696	1.295352	-0.566084
C	-4.623983	2.235982	1.624709
C	-2.490404	1.890341	-1.271086
C	-0.228174	1.266279	-2.082730
C	1.932548	0.569757	-2.376253
C	1.898440	-1.520148	0.935449
C	2.130302	-0.660289	2.117283
C	3.224099	0.114879	-1.738609
C	-0.427776	1.424123	-3.454951
C	1.077714	-2.721314	1.084441
C	1.836946	0.675477	-3.755641
C	0.635865	1.120637	-4.284290
C	2.609879	-1.201085	3.306528
C	1.857233	0.704989	2.047317
C	2.825025	-0.385915	4.406333
C	2.057862	1.511489	3.154704
C	2.547178	0.970030	4.334599
C	0.694505	-3.420563	-1.338764
H	-5.726657	4.023677	-0.086034
H	-4.640671	3.817846	-1.455807
H	-4.025599	4.437250	0.083721
H	-5.119015	0.280030	-0.248461
H	-6.394023	1.491031	-0.277359
H	-5.303403	1.345079	-1.650746
H	-3.964724	2.938025	2.136172
H	-4.412917	1.234086	1.999781
H	-5.650355	2.484572	1.893425
H	-0.868406	1.309235	-0.171845
H	3.639702	-0.727354	-2.303588
H	3.957615	0.923806	-1.765076
H	-1.370346	1.761108	-3.852072
H	2.671406	0.417776	-4.394467
H	0.518912	1.224964	-5.355004
H	2.808910	-2.260455	3.379910
H	1.485776	1.134290	1.126189
H	3.202482	-0.816237	5.324140
H	1.836344	2.568819	3.093843
H	2.708468	1.603710	5.196772
H	0.367438	-2.446188	-1.691521
H	1.719509	-3.580038	-1.661998
H	0.053630	-4.196620	-1.745432

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	1.452160
O1	C15	1.328060
O2	C20	1.401887
O2	N7	1.349576
O3	C15	1.204113
N4	C15	1.370714
N4	C16	1.384913
N4	H40	1.009007
N5	C17	1.320920
N5	C16	1.327286
N6	C22	1.344499
N6	C30	1.444590
N6	N9	1.327201
N7	C18	1.275420
N8	C22	1.311665
N8	N10	1.327313
N9	N10	1.273110
C11	C14	1.523315
C11	C12	1.523738
C11	C13	1.523842
C12	H32	1.087159
C12	H31	1.090654
C12	H33	1.090943
C13	H35	1.090604
C13	H34	1.090950
C13	H36	1.087312
C14	H39	1.089699
C14	H37	1.090450
C14	H38	1.090424
C16	C21	1.395617
C17	C20	1.510499
C17	C23	1.386733
C18	C22	1.462392
C18	C19	1.479814
C19	C25	1.391675
C19	C26	1.394075
C20	H42	1.092295
C20	H41	1.096031
C21	H43	1.076895
C21	C24	1.382476
C23	C24	1.385725
C23	H44	1.082050
C24	H45	1.082123
C25	H46	1.080399
C25	C27	1.385771
C26	H47	1.082015
C26	C28	1.384558
C27	H48	1.081675
C27	C29	1.385977
C28	C29	1.387357
C28	H49	1.081999
C29	H50	1.082085
C30	H52	1.086529
C30	H53	1.085525
C30	H51	1.086654

Total SCF energy

	Value	Units
Total Energy	-1384.96942261	Eh
Nuclear Repulsion	2907.63646692	Eh
Electronic Energy	-4292.60588952	Eh
One Electron Energy	-7664.43707979	Eh
Two Electron Energy	3371.83119027	Eh
Potential Energy	-2764.27411536	Eh
Kinetic Energy	1379.30469276	Eh
Virial Ratio	2.00410695
Dispersion correction	-0.026430631	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.67618	22.15436	0.47818
y	17.88333	-16.34136	1.54196
z	-2.48681	1.10556	-1.38125
μ [Debye]			5.40045

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.96942261	Eh
Final Single Point Energy	-1384.99585324
Nuclear Repulsion	2907.63646692	Eh
Dispersion correction	-0.026430631	Eh

Report data

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