picarbutrazox_E_CONF279_gas

Title:	picarbutrazox_E_CONF279_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401511
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_CONF279_gas
O	-5.509584	2.427459	-1.160785
O	1.456829	-0.141302	1.845433
O	-3.931337	2.686029	-2.761696
N	-3.473189	1.748046	-0.729416
N	-1.614727	1.019424	0.325787
N	2.116477	-3.780591	-0.081107
N	1.623941	-1.331002	1.230342
N	4.143818	-3.744094	0.614792
N	2.715123	-4.887946	-0.501281
N	3.915804	-4.852313	-0.078494
C	-6.594342	3.058953	-1.890612
C	-6.275450	4.522083	-2.176869
C	-6.916924	2.287402	-3.164946
C	-7.761870	2.964000	-0.916594
C	-4.284204	2.329506	-1.667247
C	-2.110764	1.499935	-0.804144
C	-0.319096	0.752360	0.412051
C	2.819094	-1.777138	1.267472
C	3.987277	-1.110584	1.885011
C	0.108117	0.259564	1.769932
C	-1.324179	1.721146	-1.937502
C	3.018160	-3.070275	0.618263
C	0.554263	0.948393	-0.644706
C	0.021547	1.434450	-1.830959
C	4.355884	0.173608	1.494901
C	4.731873	-1.767618	2.859482
C	5.453810	0.790303	2.070530
C	5.818986	-1.141098	3.446369
C	6.184336	0.136373	3.051368
C	0.732662	-3.534483	-0.416410
H	-5.481547	4.640330	-2.910113
H	-5.987183	5.044497	-1.263356
H	-7.166800	5.014477	-2.567452
H	-6.126048	2.360883	-3.907014
H	-7.096151	1.233362	-2.948415
H	-7.828860	2.690833	-3.606823
H	-7.548366	3.492886	0.012957
H	-7.994654	1.926563	-0.674349
H	-8.651588	3.411536	-1.358865
H	-3.877235	1.516614	0.165284
H	0.011356	1.071139	2.493676
H	-0.557981	-0.546907	2.090604
H	-1.745574	2.103046	-2.851754
H	1.609840	0.738774	-0.559983
H	0.665372	1.595919	-2.685709
H	3.795671	0.693791	0.729629
H	4.467133	-2.772334	3.157557
H	5.738166	1.784370	1.752450
H	6.388286	-1.659137	4.206184
H	7.040513	0.620023	3.502587
H	0.625195	-2.582571	-0.929341
H	0.413943	-4.343905	-1.065593
H	0.117420	-3.515439	0.479092

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	1.329532
O1	C11	1.451941
O2	C20	1.409049
O2	N7	1.349685
O3	C15	1.203928
N4	C15	1.369441
N4	H40	1.008614
N4	C16	1.386847
N5	C17	1.325679
N5	C16	1.324269
N6	N9	1.327086
N6	C30	1.444971
N6	C22	1.344135
N7	C18	1.276247
N8	C22	1.311926
N8	N10	1.326946
N9	N10	1.273442
C11	C14	1.523433
C11	C12	1.524593
C11	C13	1.524230
C12	H33	1.090647
C12	H31	1.087157
C12	H32	1.091110
C13	H35	1.090875
C13	H34	1.086991
C13	H36	1.090706
C14	H37	1.090582
C14	H39	1.089720
C14	H38	1.090480
C16	C21	1.397194
C17	C20	1.506386
C17	C23	1.384890
C18	C22	1.460583
C18	C19	1.479966
C19	C25	1.391835
C19	C26	1.391298
C20	H42	1.094035
C20	H41	1.091706
C21	H43	1.076698
C21	C24	1.380045
C23	H44	1.079519
C23	C24	1.388249
C24	H45	1.082211
C25	H46	1.081698
C25	C27	1.384595
C26	H47	1.080921
C26	C28	1.385200
C27	C29	1.386844
C27	H48	1.081759
C28	C29	1.386160
C28	H49	1.081566
C29	H50	1.081922
C30	H53	1.086650
C30	H51	1.086639
C30	H52	1.085442

Total SCF energy

	Value	Units
Total Energy	-1384.97197497	Eh
Nuclear Repulsion	2731.48108365	Eh
Electronic Energy	-4116.45305862	Eh
One Electron Energy	-7311.72786438	Eh
Two Electron Energy	3195.27480576	Eh
Potential Energy	-2764.26637224	Eh
Kinetic Energy	1379.29439727	Eh
Virial Ratio	2.00411629
Dispersion correction	-0.024826796	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.36806	34.34341	-2.02464
y	22.54526	-20.77642	1.76884
z	-8.75590	9.19913	0.44323
μ [Debye]			6.92584

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97197497	Eh
Final Single Point Energy	-1384.99680176
Nuclear Repulsion	2731.48108365	Eh
Dispersion correction	-0.024826796	Eh

Report data

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