picarbutrazox_E_CONF331_gas

Title:	picarbutrazox_E_CONF331_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401486
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_CONF331_gas
O	-4.050953	0.972898	-0.383905
O	1.733103	-2.345239	-0.466940
O	-3.327700	1.904521	-2.317270
N	-2.224320	0.186406	-1.290656
N	-0.370845	-1.028368	-1.708178
N	3.537390	1.312079	0.315923
N	2.401762	-1.197118	-0.230160
N	3.501859	0.864474	2.410585
N	4.169768	2.288462	0.954274
N	4.143790	2.006311	2.195762
C	-5.249790	1.779306	-0.238050
C	-5.863219	1.246656	1.050744
C	-4.896461	3.253028	-0.077873
C	-6.204293	1.547112	-1.403364
C	-3.227417	1.111539	-1.417019
C	-1.156181	-0.053131	-2.138458
C	0.694971	-1.370212	-2.417847
C	2.380763	-0.811789	0.984926
C	1.658582	-1.457765	2.103096
C	1.536509	-2.485484	-1.854403
C	-0.913586	0.641160	-3.328237
C	3.124446	0.422957	1.235277
C	1.027732	-0.747212	-3.607985
C	0.196591	0.269831	-4.058929
C	2.311051	-1.764914	3.292872
C	0.299755	-1.740717	1.972281
C	1.614610	-2.355876	4.335360
C	-0.394300	-2.314110	3.023872
C	0.261591	-2.626493	4.205993
C	3.376183	1.369228	-1.118711
H	-6.788325	1.779141	1.270202
H	-5.190153	1.382569	1.897849
H	-6.100106	0.185288	0.968821
H	-4.507476	3.689752	-0.994154
H	-5.791883	3.808224	0.203103
H	-4.161777	3.394501	0.715639
H	-7.152506	2.043262	-1.193681
H	-6.412913	0.484245	-1.532695
H	-5.821833	1.943898	-2.340337
H	-2.246875	-0.420172	-0.485218
H	1.025112	-3.442874	-1.970292
H	2.493768	-2.544208	-2.383023
H	-1.564144	1.432577	-3.660136
H	1.910604	-1.039430	-4.160046
H	0.419160	0.785474	-4.983930
H	3.359602	-1.533932	3.411789
H	-0.213030	-1.509757	1.047689
H	2.131387	-2.594680	5.255095
H	-1.451081	-2.521619	2.918797
H	-0.282214	-3.078312	5.025220
H	3.717667	2.348389	-1.439746
H	3.962798	0.594357	-1.604296
H	2.332856	1.234300	-1.392557

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	1.328442
O1	C11	1.452163
O2	N7	1.349575
O2	C20	1.408322
O3	C15	1.203881
N4	H40	1.008551
N4	C16	1.384582
N4	C15	1.370417
N5	C16	1.324002
N5	C17	1.325312
N6	N9	1.326920
N6	C22	1.343976
N6	C30	1.444794
N7	C18	1.274893
N8	N10	1.327410
N8	C22	1.311002
N9	N10	1.273411
C11	C12	1.523483
C11	C13	1.523927
C11	C14	1.524122
C12	H32	1.090448
C12	H31	1.089735
C12	H33	1.090564
C13	H36	1.090613
C13	H35	1.090399
C13	H34	1.087018
C14	H39	1.087030
C14	H37	1.090523
C14	H38	1.090841
C16	C21	1.398737
C17	C20	1.506482
C17	C23	1.383939
C18	C22	1.462989
C18	C19	1.479572
C19	C26	1.394125
C19	C25	1.391267
C20	H41	1.091583
C20	H42	1.095095
C21	C24	1.379960
C21	H43	1.076905
C23	C24	1.388712
C23	H44	1.081492
C24	H45	1.082151
C25	H46	1.080256
C25	C27	1.386019
C26	C28	1.384318
C26	H47	1.082202
C27	H48	1.081665
C27	C29	1.385868
C28	H49	1.082075
C28	C29	1.387511
C29	H50	1.082126
C30	H51	1.085556
C30	H52	1.086432
C30	H53	1.087073

Total SCF energy

	Value	Units
Total Energy	-1384.96987651	Eh
Nuclear Repulsion	2884.51800768	Eh
Electronic Energy	-4269.48788419	Eh
One Electron Energy	-7617.99164392	Eh
Two Electron Energy	3348.50375973	Eh
Potential Energy	-2764.28415969	Eh
Kinetic Energy	1379.31428319	Eh
Virial Ratio	2.00410029
Dispersion correction	-0.026681406	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.61558	30.98329	-1.63229
y	5.84683	-6.90345	-1.05662
z	-4.45916	2.90299	-1.55618
μ [Debye]			6.33030

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.96987651	Eh
Final Single Point Energy	-1384.99655791
Nuclear Repulsion	2884.51800768	Eh
Dispersion correction	-0.026681406	Eh

Report data

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