picarbutrazox_E_CONF218_gas

Title:	picarbutrazox_E_CONF218_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401543
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_CONF218_gas
O	-5.217067	2.371349	-1.220703
O	1.922129	0.507214	1.779153
O	-3.829408	1.967974	-2.964224
N	-3.134686	1.859053	-0.789849
N	-1.173949	1.502481	0.269243
N	1.195401	-3.499871	0.944880
N	1.652814	-0.806651	1.615093
N	3.247021	-3.947648	1.379342
N	1.358036	-4.812576	0.847613
N	2.580549	-5.062284	1.106175
C	-6.392041	2.698724	-2.007000
C	-6.144251	3.937967	-2.858985
C	-6.833378	1.508541	-2.850771
C	-7.441167	3.000043	-0.943502
C	-4.052952	2.061280	-1.784694
C	-1.783637	1.569708	-0.906246
C	0.125473	1.252422	0.315988
C	2.681690	-1.552936	1.499271
C	4.096829	-1.131169	1.551859
C	0.720364	1.243559	1.699167
C	-1.114800	1.361491	-2.113864
C	2.382177	-2.966257	1.282086
C	0.891139	1.048650	-0.821592
C	0.240396	1.100883	-2.045168
C	4.565606	-0.318951	2.581856
C	4.979318	-1.545744	0.557463
C	5.892817	0.073732	2.610889
C	6.301936	-1.136391	0.580123
C	6.762205	-0.326725	1.607045
C	-0.097505	-2.907036	0.688484
H	-7.084332	4.258422	-3.309319
H	-5.435802	3.754980	-3.663150
H	-5.774864	4.763952	-2.249468
H	-6.957480	0.617441	-2.233950
H	-7.799911	1.728860	-3.305115
H	-6.131976	1.283947	-3.650138
H	-8.385534	3.266891	-1.417323
H	-7.137864	3.834427	-0.310068
H	-7.620166	2.133937	-0.305466
H	-3.440279	1.979916	0.163537
H	0.990954	2.259219	1.996210
H	-0.020905	0.871318	2.411528
H	-1.630061	1.406077	-3.058438
H	1.953761	0.861924	-0.760451
H	0.795318	0.940568	-2.960398
H	3.900875	-0.004868	3.374088
H	4.635727	-2.194273	-0.236677
H	6.248729	0.694993	3.421774
H	6.976021	-1.460526	-0.201285
H	7.797711	-0.013765	1.629071
H	-0.012544	-2.106187	-0.041372
H	-0.737857	-3.693521	0.301816
H	-0.522849	-2.498743	1.600962

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	1.330185
O1	C11	1.451207
O2	C20	1.411680
O2	N7	1.351180
O3	C15	1.204147
N4	C16	1.386579
N4	H40	1.008434
N4	C15	1.368877
N5	C16	1.325901
N5	C17	1.324089
N6	N9	1.326313
N6	C22	1.344206
N6	C30	1.445268
N7	C18	1.276300
N8	N10	1.327109
N8	C22	1.311694
N9	N10	1.274263
C11	C12	1.524140
C11	C14	1.523971
C11	C13	1.524226
C12	H33	1.090967
C12	H31	1.090525
C12	H32	1.087228
C13	H36	1.086920
C13	H35	1.090484
C13	H34	1.090839
C14	H37	1.089745
C14	H38	1.090609
C14	H39	1.090537
C16	C21	1.396080
C17	C20	1.505708
C17	C23	1.386310
C18	C22	1.460943
C18	C19	1.477590
C19	C25	1.392962
C19	C26	1.392653
C20	H41	1.092254
C20	H42	1.093390
C21	H43	1.076895
C21	C24	1.381735
C23	H44	1.080634
C23	C24	1.386843
C24	H45	1.082259
C25	H46	1.080808
C25	C27	1.384389
C26	C28	1.384703
C26	H47	1.081343
C27	H48	1.081745
C27	C29	1.387049
C28	H49	1.081690
C28	C29	1.386353
C29	H50	1.081990
C30	H51	1.086861
C30	H53	1.086387
C30	H52	1.085413

Total SCF energy

	Value	Units
Total Energy	-1384.97265743	Eh
Nuclear Repulsion	2761.03466330	Eh
Electronic Energy	-4146.00732074	Eh
One Electron Energy	-7370.89034734	Eh
Two Electron Energy	3224.88302660	Eh
Potential Energy	-2764.27156128	Eh
Kinetic Energy	1379.29890385	Eh
Virial Ratio	2.00411351
Dispersion correction	-0.025250806	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.27691	31.95388	-1.32302
y	21.20315	-18.87850	2.32465
z	-12.41750	12.29349	-0.12401
μ [Debye]			6.80602

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97265743	Eh
Final Single Point Energy	-1384.99790824
Nuclear Repulsion	2761.0346633	Eh
Dispersion correction	-0.025250806	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License