picarbutrazox_Z_CONF258_gas

Title:	picarbutrazox_Z_CONF258_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401050
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_Z_CONF258_gas
O	-5.579647	0.824021	0.214857
O	1.720701	-1.528373	-1.433342
O	-4.726131	-0.004722	2.142718
N	-3.640942	-0.181585	0.138484
N	-1.662365	-0.992924	-0.577919
N	4.634790	-1.676048	-1.721709
N	1.919683	-0.234667	-1.078613
N	4.829679	-1.398940	0.392662
N	5.584154	-2.495499	-1.295026
N	5.687098	-2.321532	-0.036797
C	-6.805420	1.355946	0.776854
C	-7.484777	1.990449	-0.430579
C	-7.674921	0.236499	1.337086
C	-6.512594	2.423057	1.825689
C	-4.668396	0.198672	0.957235
C	-2.450017	-0.809651	0.473349
C	-0.480438	-1.563737	-0.411164
C	3.107029	0.019598	-0.692597
C	3.405844	1.386931	-0.235750
C	0.338849	-1.736674	-1.662535
C	-2.087123	-1.196880	1.763529
C	4.165348	-1.002727	-0.663535
C	-0.018759	-1.987964	0.825477
C	-0.848752	-1.792056	1.917563
C	2.363294	2.266136	0.065698
C	4.720450	1.828158	-0.108212
C	2.635609	3.556568	0.477714
C	4.988343	3.125539	0.301624
C	3.949434	3.992776	0.595652
C	4.258328	-1.626326	-3.112406
H	-6.868926	2.781281	-0.860442
H	-8.436359	2.431302	-0.134608
H	-7.684673	1.251949	-1.207711
H	-8.649735	0.640667	1.613027
H	-7.841370	-0.540509	0.589591
H	-7.241403	-0.220844	2.223569
H	-7.444708	2.916488	2.104122
H	-5.843636	3.188052	1.428874
H	-6.070929	2.009315	2.728670
H	-3.714139	0.044472	-0.841557
H	0.268898	-2.761634	-2.033189
H	-0.037421	-1.062962	-2.436070
H	-2.739523	-1.034069	2.604879
H	0.954720	-2.444691	0.936764
H	-0.528460	-2.102486	2.903432
H	1.339724	1.927418	-0.015226
H	5.546751	1.162507	-0.317765
H	1.818930	4.224519	0.717141
H	6.014639	3.453567	0.397342
H	4.159755	5.002344	0.923097
H	5.150560	-1.748744	-3.719158
H	3.547869	-2.415521	-3.345101
H	3.805429	-0.663329	-3.331674

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	1.331377
O1	C11	1.449588
O2	N7	1.356135
O2	C20	1.416133
O3	C15	1.204190
N4	C15	1.367703
N4	H40	1.008434
N4	C16	1.387409
N5	C17	1.323097
N5	C16	1.326329
N6	C30	1.441608
N6	C22	1.339205
N6	N9	1.324708
N7	C18	1.274147
N8	N10	1.330706
N8	C22	1.309150
N9	N10	1.274363
C11	C13	1.524157
C11	C12	1.523816
C11	C14	1.524640
C12	H31	1.090628
C12	H32	1.089706
C12	H33	1.090539
C13	H34	1.090760
C13	H35	1.090961
C13	H36	1.087636
C14	H38	1.090956
C14	H39	1.087026
C14	H37	1.090796
C16	C21	1.395064
C17	C23	1.386505
C17	C20	1.505679
C18	C19	1.472277
C18	C22	1.471745
C19	C26	1.392529
C19	C25	1.396704
C20	H41	1.092163
C20	H42	1.092622
C21	C24	1.382579
C21	H43	1.077034
C23	H44	1.081039
C23	C24	1.385612
C24	H45	1.082077
C25	H46	1.081191
C25	C27	1.381712
C26	C28	1.386697
C26	H47	1.081562
C27	C29	1.389361
C27	H48	1.081873
C28	C29	1.384877
C28	H49	1.081687
C29	H50	1.081981
C30	H51	1.085915
C30	H52	1.087073
C30	H53	1.086535

Total SCF energy

	Value	Units
Total Energy	-1384.97129044	Eh
Nuclear Repulsion	2764.11898781	Eh
Electronic Energy	-4149.09027825	Eh
One Electron Energy	-7377.24413586	Eh
Two Electron Energy	3228.15385761	Eh
Potential Energy	-2764.26730887	Eh
Kinetic Energy	1379.29601843	Eh
Virial Ratio	2.00411461
Dispersion correction	-0.024980588	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.21451	36.60539	-1.60912
y	14.84665	-13.66090	1.18575
z	0.58406	-2.15253	-1.56847
μ [Debye]			6.45805

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97129044	Eh
Final Single Point Energy	-1384.99627103
Nuclear Repulsion	2764.11898781	Eh
Dispersion correction	-0.024980588	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License