picarbutrazox_E_CONF367_gas

Title:	picarbutrazox_E_CONF367_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401469
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_CONF367_gas
O	-3.430379	2.335079	-0.388050
O	2.939832	0.232554	-0.279314
O	-3.490309	1.432937	-2.463472
N	-1.560457	1.596504	-1.249032
N	0.609303	1.065674	-1.578394
N	1.006480	-3.411732	0.129140
N	2.427824	-1.010310	-0.183749
N	1.723633	-3.554116	2.143091
N	0.657398	-4.600461	0.605041
N	1.092419	-4.670961	1.799727
C	-4.852816	2.601524	-0.267660
C	-5.320840	3.578864	-1.339398
C	-5.648644	1.302456	-0.298932
C	-4.963026	3.246403	1.108500
C	-2.904499	1.760039	-1.463654
C	-0.606301	1.072083	-2.105757
C	1.622582	0.589055	-2.287173
C	2.242684	-1.418649	1.010075
C	2.505755	-0.658109	2.251178
C	2.979069	0.619824	-1.632860
C	-0.873889	0.598345	-3.394453
C	1.676074	-2.764635	1.097840
C	1.467774	0.094429	-3.570916
C	0.193600	0.111388	-4.120896
C	3.274105	-1.206099	3.274354
C	1.969906	0.619474	2.404931
C	3.513917	-0.478599	4.429384
C	2.197896	1.333993	3.568594
C	2.974482	0.789115	4.581078
C	0.617892	-3.018486	-1.205948
H	-5.308768	3.142400	-2.334932
H	-4.703816	4.478556	-1.344643
H	-6.344489	3.885494	-1.121246
H	-5.628232	0.825239	-1.275825
H	-5.273153	0.596269	0.443086
H	-6.689983	1.512932	-0.052459
H	-6.002254	3.497312	1.319227
H	-4.379277	4.165804	1.164620
H	-4.616260	2.572132	1.892310
H	-1.184666	1.901834	-0.364171
H	3.682368	-0.002360	-2.196426
H	3.369542	1.639231	-1.619242
H	-1.870023	0.612156	-3.803216
H	2.312135	-0.300264	-4.119505
H	0.026883	-0.266200	-5.121239
H	3.677967	-2.203160	3.174484
H	1.368880	1.052211	1.616013
H	4.116921	-0.910751	5.216667
H	1.769857	2.320990	3.683997
H	3.156635	1.351562	5.487480
H	-0.085346	-3.762285	-1.567380
H	0.143755	-2.040469	-1.191040
H	1.480708	-2.972119	-1.864184

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	1.328211
O1	C11	1.452176
O2	C20	1.408405
O2	N7	1.347589
O3	C15	1.204079
N4	H40	1.008675
N4	C15	1.370859
N4	C16	1.385427
N5	C16	1.325083
N5	C17	1.325242
N6	C30	1.445027
N6	C22	1.343678
N6	N9	1.327184
N7	C18	1.275239
N8	N10	1.328033
N8	C22	1.310760
N9	N10	1.273377
C11	C14	1.523756
C11	C12	1.524094
C11	C13	1.523777
C12	H32	1.090959
C12	H33	1.090628
C12	H31	1.087076
C13	H35	1.091002
C13	H36	1.090613
C13	H34	1.087416
C14	H37	1.089659
C14	H38	1.090509
C14	H39	1.090526
C16	C21	1.398845
C17	C20	1.506363
C17	C23	1.384419
C18	C22	1.463020
C18	C19	1.479177
C19	C25	1.391957
C19	C26	1.393913
C20	H42	1.091717
C20	H41	1.095148
C21	H43	1.076829
C21	C24	1.379993
C23	H44	1.081517
C23	C24	1.387907
C24	H45	1.082152
C25	C27	1.385951
C25	H46	1.080375
C26	H47	1.082074
C26	C28	1.384423
C27	H48	1.081750
C27	C29	1.386038
C28	C29	1.387480
C28	H49	1.081988
C29	H50	1.082170
C30	H53	1.086221
C30	H52	1.086989
C30	H51	1.085548

Total SCF energy

	Value	Units
Total Energy	-1384.97032284	Eh
Nuclear Repulsion	2868.22159998	Eh
Electronic Energy	-4253.19192283	Eh
One Electron Energy	-7585.38090624	Eh
Two Electron Energy	3332.18898341	Eh
Potential Energy	-2764.26963233	Eh
Kinetic Energy	1379.29930949	Eh
Virial Ratio	2.00411152
Dispersion correction	-0.026359549	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.25700	25.94763	-0.30937
y	20.49385	-18.33580	2.15805
z	-3.43637	2.19176	-1.24461
μ [Debye]			6.38085

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97032284	Eh
Final Single Point Energy	-1384.99668239
Nuclear Repulsion	2868.22159998	Eh
Dispersion correction	-0.026359549	Eh

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