picarbutrazox_E_CONF340_water

Title:	picarbutrazox_E_CONF340_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401180
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_CONF340_water
O	-4.513025	0.627935	-0.787173
O	1.739309	-2.012661	-0.474044
O	-3.523306	2.057126	-2.238021
N	-2.534869	0.111267	-1.558354
N	-0.508541	-0.850449	-1.836356
N	3.966082	1.337004	0.685782
N	2.423479	-0.896338	-0.156323
N	3.409010	0.931636	2.716415
N	4.482567	2.286198	1.448825
N	4.144811	2.032385	2.652114
C	-5.731720	1.399561	-0.555360
C	-5.408363	2.730381	0.107496
C	-6.523000	1.571147	-1.843583
C	-6.508248	0.518537	0.412135
C	-3.537216	1.035471	-1.585150
C	-1.311797	0.132988	-2.216016
C	0.698317	-0.955035	-2.382627
C	2.545514	-0.697856	1.097499
C	1.977850	-1.539678	2.174093
C	1.557666	-2.081259	-1.884962
C	-0.946473	1.065902	-3.190399
C	3.295279	0.491244	1.482349
C	1.159919	-0.077402	-3.347111
C	0.308579	0.941967	-3.752841
C	2.822670	-2.168075	3.084613
C	0.599313	-1.704741	2.282570
C	2.292557	-2.955943	4.095813
C	0.073246	-2.486426	3.300064
C	0.917805	-3.113530	4.206901
C	4.174407	1.357024	-0.747946
H	-4.797911	2.585100	0.999870
H	-6.339099	3.204340	0.419379
H	-4.896143	3.424587	-0.555158
H	-7.504150	1.979528	-1.601001
H	-6.051844	2.253324	-2.547393
H	-6.679997	0.611612	-2.338282
H	-5.957418	0.359980	1.340464
H	-6.734134	-0.454568	-0.026176
H	-7.453600	0.998049	0.663623
H	-2.648664	-0.673361	-0.930303
H	1.072841	-3.043064	-2.054050
H	2.522963	-2.089097	-2.396102
H	-1.608282	1.854655	-3.506521
H	2.152019	-0.184280	-3.763747
H	0.624611	1.649997	-4.507691
H	3.895237	-2.044624	3.003498
H	-0.066606	-1.214719	1.583703
H	2.955384	-3.444129	4.798411
H	-0.999052	-2.604266	3.384161
H	0.504585	-3.723825	4.999342
H	4.658704	0.440716	-1.072044
H	3.228940	1.471396	-1.269974
H	4.816601	2.202527	-0.971335

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	1.324785
O1	C11	1.460945
O2	N7	1.347298
O2	C20	1.424215
O3	C15	1.212523
N4	C16	1.388847
N4	H40	1.011454
N4	C15	1.363661
N5	C16	1.325334
N5	C17	1.328855
N6	C30	1.448922
N6	N9	1.322861
N6	C22	1.341568
N7	C18	1.275287
N8	C22	1.315218
N8	N10	1.325589
N9	N10	1.275306
C11	C12	1.521519
C11	C13	1.521540
C11	C14	1.521593
C12	H33	1.087843
C12	H31	1.090912
C12	H32	1.090036
C13	H34	1.090081
C13	H35	1.087521
C13	H36	1.090909
C14	H39	1.089435
C14	H37	1.091031
C14	H38	1.090905
C16	C21	1.397574
C17	C20	1.501510
C17	C23	1.383310
C18	C22	1.457469
C18	C19	1.479852
C19	C25	1.391995
C19	C26	1.392615
C20	H41	1.090282
C20	H42	1.092302
C21	H43	1.077059
C21	C24	1.380890
C23	H44	1.081328
C23	C24	1.388708
C24	H45	1.082119
C25	H46	1.082691
C25	C27	1.387185
C26	H47	1.082582
C26	C28	1.386749
C27	C29	1.388206
C27	H48	1.082270
C28	H49	1.082027
C28	C29	1.388846
C29	H50	1.082208
C30	H52	1.086049
C30	H53	1.084984
C30	H51	1.085911

Solvation input


CPCM Dielectric	-0.05057005Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1384.99750217	Eh
Nuclear Repulsion	2827.54182172	Eh
Electronic Energy	-4212.53932389	Eh
One Electron Energy	-7505.08923096	Eh
Two Electron Energy	3292.54990707	Eh
Potential Energy	-2764.21690291	Eh
Kinetic Energy	1379.21940074	Eh
Virial Ratio	2.00418940
Dispersion correction	-0.025331003	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.52356	31.39396	-1.12960
y	3.10170	-4.87633	-1.77463
z	-6.08188	3.67028	-2.41161
μ [Debye]			8.13421

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99750217	Eh
Final Single Point Energy	-1385.02283317
CPCM Dielectric	-0.05057005	Eh
Nuclear Repulsion	2827.54182172	Eh
Dispersion correction	-0.025331003	Eh

Report data

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