picarbutrazox_E_CONF500_gas

Title:	picarbutrazox_E_CONF500_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401430
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_CONF500_gas
O	-4.937670	2.839999	-2.625172
O	1.242806	-1.046784	0.368615
O	-4.366531	3.851816	-0.680918
N	-3.361660	1.932919	-1.408754
N	-1.701452	0.591501	-0.676965
N	2.897178	-4.858203	0.770055
N	1.750484	-2.291621	0.433801
N	4.720665	-3.950253	1.436625
N	3.768280	-5.826451	1.026609
N	4.843599	-5.271439	1.423183
C	-5.955519	3.793142	-3.025198
C	-6.424107	3.250122	-4.369828
C	-7.112683	3.795898	-2.033791
C	-5.361832	5.185753	-3.208101
C	-4.246579	2.973118	-1.495626
C	-2.410199	1.683970	-0.430105
C	-0.748505	0.227609	0.168217
C	2.938743	-2.344485	0.898997
C	3.772151	-1.192061	1.307247
C	-0.058577	-1.060144	-0.183532
C	-2.193648	2.483498	0.693476
C	3.502088	-3.685872	1.028798
C	-0.443568	0.949990	1.310823
C	-1.190649	2.091986	1.558550
C	4.331439	-1.151871	2.580794
C	4.008230	-0.141178	0.424350
C	5.103678	-0.069821	2.970193
C	4.795782	0.930334	0.810644
C	5.340312	0.971431	2.085889
C	1.572224	-5.186499	0.300339
H	-6.824896	2.240414	-4.273810
H	-5.609419	3.227105	-5.094575
H	-7.212131	3.885709	-4.773034
H	-6.827391	4.195969	-1.063735
H	-7.920941	4.414696	-2.425475
H	-7.508880	2.788898	-1.893762
H	-4.493720	5.156525	-3.868437
H	-5.067152	5.640390	-2.265785
H	-6.105334	5.833777	-3.674174
H	-3.355887	1.255259	-2.155685
H	-0.627314	-1.905137	0.220280
H	-0.024927	-1.171971	-1.271006
H	-2.778984	3.368600	0.876878
H	0.346293	0.640985	1.978981
H	-0.989004	2.689027	2.438315
H	4.170673	-1.969496	3.269628
H	3.590715	-0.163111	-0.572914
H	5.531027	-0.047833	3.963634
H	4.983757	1.735685	0.113036
H	5.953860	1.810380	2.386749
H	1.399526	-4.769662	-0.688034
H	1.507725	-6.269438	0.260867
H	0.817534	-4.796839	0.978125

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	1.330865
O1	C11	1.450696
O2	C20	1.413734
O2	N7	1.345959
O3	C15	1.204262
N4	C15	1.368445
N4	H40	1.008545
N4	C16	1.387446
N5	C16	1.325425
N5	C17	1.324711
N6	C30	1.443577
N6	C22	1.344330
N6	N9	1.327457
N7	C18	1.277169
N8	N10	1.326961
N8	C22	1.311926
N9	N10	1.273429
C11	C14	1.524888
C11	C12	1.523967
C11	C13	1.523786
C12	H32	1.090644
C12	H33	1.089737
C12	H31	1.090579
C13	H35	1.090692
C13	H34	1.087408
C13	H36	1.091160
C14	H37	1.091108
C14	H39	1.090850
C14	H38	1.086964
C16	C21	1.395913
C17	C23	1.385774
C17	C20	1.502676
C18	C22	1.460659
C18	C19	1.479634
C19	C26	1.392694
C19	C25	1.391524
C20	H42	1.093726
C20	H41	1.095691
C21	C24	1.381174
C21	H43	1.076875
C23	H44	1.079722
C23	C24	1.386958
C24	H45	1.082176
C25	C27	1.385214
C25	H46	1.081133
C26	C28	1.384774
C26	H47	1.081358
C27	C29	1.386432
C27	H48	1.081682
C28	H49	1.081934
C28	C29	1.387246
C29	H50	1.082032
C30	H53	1.086640
C30	H51	1.086489
C30	H52	1.085576

Total SCF energy

	Value	Units
Total Energy	-1384.97091789	Eh
Nuclear Repulsion	2689.33280842	Eh
Electronic Energy	-4074.30372631	Eh
One Electron Energy	-7227.62165115	Eh
Two Electron Energy	3153.31792484	Eh
Potential Energy	-2764.25530032	Eh
Kinetic Energy	1379.28438243	Eh
Virial Ratio	2.00412282
Dispersion correction	-0.023720983	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.07945	32.95997	-2.11948
y	25.78423	-24.55638	1.22785
z	-16.16654	15.29738	-0.86916
μ [Debye]			6.60634

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.97091789	Eh
Final Single Point Energy	-1384.99463887
Nuclear Repulsion	2689.33280842	Eh
Dispersion correction	-0.023720983	Eh

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