picarbutrazox_E_CONF470_gas

Title:	picarbutrazox_E_CONF470_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401433
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_CONF470_gas
O	-3.503310	2.492963	-0.582275
O	2.881922	0.296565	-0.250085
O	-3.572880	1.302884	-2.507469
N	-1.631782	1.669528	-1.360162
N	0.536488	1.115244	-1.634770
N	0.896403	-3.312872	0.262212
N	2.378046	-0.947328	-0.127173
N	1.689556	-3.451312	2.249947
N	0.529883	-4.482825	0.768491
N	1.007934	-4.549777	1.948233
C	-4.919821	2.806587	-0.519432
C	-5.340938	3.653619	-1.714986
C	-5.753324	1.536158	-0.400656
C	-5.031971	3.623723	0.761585
C	-2.980198	1.779633	-1.573888
C	-0.685632	1.016574	-2.133552
C	1.544945	0.527354	-2.261124
C	2.239824	-1.355033	1.073695
C	2.620663	-0.641680	2.310105
C	2.897165	0.664316	-1.614717
C	-0.965566	0.320884	-3.315268
C	1.625795	-2.675911	1.193938
C	1.379738	-0.184987	-3.436281
C	0.098034	-0.274381	-3.962534
C	3.886864	-0.080545	2.454361
C	1.703965	-0.528528	3.351566
C	4.226078	0.584185	3.621010
C	2.038965	0.154309	4.508908
C	3.301422	0.710640	4.646983
C	0.475080	-2.927785	-1.065386
H	-6.359717	4.011299	-1.561002
H	-5.321454	3.095584	-2.647756
H	-4.698684	4.529385	-1.817875
H	-5.405311	0.915847	0.426927
H	-6.789787	1.805740	-0.193618
H	-5.738493	0.942463	-1.311391
H	-4.710544	3.047764	1.630073
H	-6.067790	3.921683	0.922467
H	-4.428101	4.530344	0.709694
H	-1.244480	2.114824	-0.541556
H	3.640801	0.079151	-2.165472
H	3.216156	1.707563	-1.616216
H	-1.967030	0.255300	-3.705824
H	2.221017	-0.663398	-3.918782
H	-0.077620	-0.820499	-4.880085
H	4.617755	-0.176322	1.663792
H	0.723803	-0.976697	3.261479
H	5.217116	1.004216	3.728658
H	1.315574	0.241202	5.308530
H	3.567160	1.235013	5.555499
H	1.315065	-2.922310	-1.753695
H	-0.265769	-3.651464	-1.389893
H	0.036500	-1.933618	-1.052686

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	1.328827
O1	C11	1.452175
O2	C20	1.413398
O2	N7	1.347690
O3	C15	1.204216
N4	C15	1.369682
N4	C16	1.385525
N4	H40	1.009162
N5	C17	1.324734
N5	C16	1.323668
N6	N9	1.326441
N6	C22	1.343817
N6	C30	1.445103
N7	C18	1.275701
N8	C22	1.311666
N8	N10	1.327503
N9	N10	1.274679
C11	C14	1.523579
C11	C12	1.524517
C11	C13	1.524082
C12	H33	1.090891
C12	H31	1.090668
C12	H32	1.087126
C13	H36	1.087259
C13	H34	1.091234
C13	H35	1.090777
C14	H39	1.090556
C14	H37	1.090557
C14	H38	1.089763
C16	C21	1.399571
C17	C20	1.505025
C17	C23	1.384094
C18	C22	1.461577
C18	C19	1.477369
C19	C25	1.392461
C19	C26	1.392042
C20	H42	1.090927
C20	H41	1.094872
C21	H43	1.076924
C21	C24	1.380050
C23	H44	1.081404
C23	C24	1.388416
C24	H45	1.082127
C25	C27	1.384919
C25	H46	1.080914
C26	H47	1.081521
C26	C28	1.384894
C27	C29	1.386939
C27	H48	1.081744
C28	C29	1.386494
C28	H49	1.081776
C29	H50	1.082121
C30	H52	1.085299
C30	H53	1.086684
C30	H51	1.085990

Total SCF energy

	Value	Units
Total Energy	-1384.96986055	Eh
Nuclear Repulsion	2857.79151547	Eh
Electronic Energy	-4242.76137602	Eh
One Electron Energy	-7564.58276868	Eh
Two Electron Energy	3321.82139266	Eh
Potential Energy	-2764.27135319	Eh
Kinetic Energy	1379.30149264	Eh
Virial Ratio	2.00410959
Dispersion correction	-0.026300916	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.06014	25.79711	-0.26303
y	21.05599	-18.85241	2.20358
z	-4.72771	3.50157	-1.22614
μ [Debye]			6.44452

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.96986055	Eh
Final Single Point Energy	-1384.99616146
Nuclear Repulsion	2857.79151547	Eh
Dispersion correction	-0.026300916	Eh

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