picarbutrazox_E_CONF354_gas

Title:	picarbutrazox_E_CONF354_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401474
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_CONF354_gas
O	-6.132303	0.470448	1.278279
O	1.694179	0.068955	0.107032
O	-5.671182	-1.543686	0.349666
N	-4.040746	-0.037517	0.895285
N	-1.791354	0.044202	0.760591
N	3.195974	-0.851886	-2.191201
N	2.727860	0.900029	0.364114
N	4.629952	-1.708666	-0.852912
N	3.526706	-2.045573	-2.664567
N	4.377977	-2.542676	-1.859507
C	-7.576339	0.331047	1.298590
C	-8.035510	1.640863	1.927787
C	-8.129470	0.212412	-0.117169
C	-8.001103	-0.842906	2.173242
C	-5.333081	-0.478357	0.797183
C	-2.872279	-0.681122	0.517229
C	-0.595790	-0.439971	0.455812
C	3.810864	0.552235	-0.213230
C	5.001666	1.400641	-0.025994
C	0.540483	0.474095	0.816248
C	-2.812478	-1.949165	-0.065976
C	3.884393	-0.652514	-1.059966
C	-0.418250	-1.689122	-0.117295
C	-1.559176	-2.436931	-0.377265
C	4.860296	2.695882	0.479975
C	6.277048	0.935628	-0.340210
C	5.968355	3.499679	0.667760
C	7.385296	1.747140	-0.148085
C	7.237135	3.029104	0.353696
C	2.225823	-0.026977	-2.868322
H	-7.635699	1.759966	2.935406
H	-9.122977	1.660040	1.995500
H	-7.722248	2.499021	1.332083
H	-7.780291	1.034785	-0.743294
H	-7.856031	-0.726984	-0.591701
H	-9.218220	0.266052	-0.084282
H	-7.733228	-1.802780	1.738692
H	-9.084304	-0.823265	2.299261
H	-7.554753	-0.772393	3.166121
H	-3.885109	0.875629	1.294093
H	0.271520	1.504489	0.567952
H	0.724797	0.431423	1.895274
H	-3.702870	-2.521957	-0.263324
H	0.564148	-2.076108	-0.344780
H	-1.468858	-3.417278	-0.826375
H	3.875078	3.070086	0.721273
H	6.416981	-0.070855	-0.708486
H	5.842104	4.501334	1.056773
H	8.369103	1.367934	-0.389833
H	8.103221	3.660839	0.499988
H	2.361074	-0.141064	-3.939713
H	1.215305	-0.320864	-2.594106
H	2.381398	1.013676	-2.597950

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	1.450891
O1	C15	1.330579
O2	C20	1.413556
O2	N7	1.351026
O3	C15	1.203956
N4	H40	1.008517
N4	C15	1.368975
N4	C16	1.386531
N5	C17	1.325401
N5	C16	1.324280
N6	C22	1.339165
N6	N9	1.326027
N6	C30	1.442276
N7	C18	1.275611
N8	C22	1.309270
N8	N10	1.331277
N9	N10	1.272751
C11	C12	1.523924
C11	C13	1.524599
C11	C14	1.524338
C12	H33	1.090611
C12	H32	1.089742
C12	H31	1.090564
C13	H36	1.090567
C13	H34	1.090988
C13	H35	1.087389
C14	H39	1.090875
C14	H38	1.090684
C14	H37	1.087175
C16	C21	1.397010
C17	C23	1.385767
C17	C20	1.502181
C18	C19	1.474062
C18	C22	1.474377
C19	C26	1.393402
C19	C25	1.397726
C20	H41	1.093482
C20	H42	1.095486
C21	C24	1.380428
C21	H43	1.076956
C23	C24	1.388710
C23	H44	1.080099
C24	H45	1.082099
C25	H46	1.081160
C25	C27	1.381719
C26	C28	1.386967
C26	H47	1.080841
C27	H48	1.081935
C27	C29	1.389201
C28	C29	1.384618
C28	H49	1.081719
C29	H50	1.081941
C30	H51	1.085904
C30	H52	1.087525
C30	H53	1.086399

Total SCF energy

	Value	Units
Total Energy	-1384.97187456	Eh
Nuclear Repulsion	2706.05519144	Eh
Electronic Energy	-4091.02706600	Eh
One Electron Energy	-7260.74592577	Eh
Two Electron Energy	3169.71885977	Eh
Potential Energy	-2764.24994786	Eh
Kinetic Energy	1379.27807329	Eh
Virial Ratio	2.00412810
Dispersion correction	-0.024669670	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.79023	38.30269	-1.48754
y	10.48227	-8.36834	2.11393
z	5.67786	-5.62502	0.05284
μ [Debye]			6.57156

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97187456	Eh
Final Single Point Energy	-1384.99654424
Nuclear Repulsion	2706.05519144	Eh
Dispersion correction	-0.024669670	Eh

Report data

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