picarbutrazox_Z_CONF479_water

Title:	picarbutrazox_Z_CONF479_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400770
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_CONF479_water
O	-4.481028	0.313484	0.035490
O	1.874000	-1.501396	1.373411
O	-4.148159	-0.933539	-1.822228
N	-2.735119	-1.006585	-0.029918
N	-0.744687	-1.989919	0.400629
N	3.080343	0.867278	2.750422
N	2.384706	-0.952001	0.246432
N	1.441287	1.896943	1.833371
N	2.551373	1.667267	3.659564
N	1.577839	2.274182	3.101729
C	-5.693883	0.992635	-0.417565
C	-5.395625	1.873209	-1.622010
C	-6.808074	-0.006529	-0.695455
C	-6.064133	1.857914	0.777786
C	-3.831630	-0.566588	-0.711367
C	-1.756694	-1.898242	-0.450563
C	0.272625	-2.795694	0.115484
C	2.642460	0.291624	0.362472
C	3.188359	1.020230	-0.791595
C	1.403378	-2.816177	1.103562
C	-1.812474	-2.640887	-1.633153
C	2.383275	1.010126	1.621639
C	0.319601	-3.565496	-1.032598
C	-0.752970	-3.482217	-1.909224
C	3.295934	0.395716	-2.038397
C	3.607741	2.343436	-0.661548
C	3.808102	1.082929	-3.122970
C	4.116885	3.030155	-1.754858
C	4.218410	2.404820	-2.987211
C	4.182554	-0.019803	3.054031
H	-6.273934	2.481265	-1.840122
H	-5.163923	1.303284	-2.519182
H	-4.567354	2.552645	-1.416270
H	-7.739982	0.539606	-0.844268
H	-6.635139	-0.602645	-1.588248
H	-6.953308	-0.678785	0.151416
H	-5.271880	2.567977	1.019010
H	-6.267933	1.252581	1.662301
H	-6.964160	2.428557	0.551017
H	-2.554831	-0.592632	0.874824
H	1.070970	-3.195481	2.070540
H	2.218062	-3.451029	0.748527
H	-2.642512	-2.569501	-2.314607
H	1.169942	-4.200644	-1.238544
H	-0.761731	-4.066844	-2.819443
H	2.973658	-0.629215	-2.160969
H	3.546406	2.854325	0.290199
H	3.883773	0.586843	-4.081459
H	4.434259	4.057526	-1.637398
H	4.613690	2.941358	-3.839377
H	4.741324	-0.222526	2.145288
H	4.838584	0.466343	3.768827
H	3.812957	-0.952072	3.473124

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	1.324402
O1	C11	1.462027
O2	C20	1.422305
O2	N7	1.353786
O3	C15	1.211964
N4	C15	1.363931
N4	C16	1.388996
N4	H40	1.011147
N5	C16	1.325553
N5	C17	1.328723
N6	C22	1.334339
N6	N9	1.321488
N6	C30	1.447052
N7	C18	1.275345
N8	C22	1.310960
N8	N10	1.330296
N9	N10	1.275654
C11	C14	1.521400
C11	C12	1.521531
C11	C13	1.522161
C12	H33	1.090869
C12	H32	1.087850
C12	H31	1.090290
C13	H34	1.090349
C13	H36	1.090968
C13	H35	1.087355
C14	H37	1.090891
C14	H39	1.089544
C14	H38	1.091022
C16	C21	1.397552
C17	C23	1.383074
C17	C20	1.501772
C18	C22	1.472727
C18	C19	1.469947
C19	C26	1.394155
C19	C25	1.398608
C20	H41	1.090602
C20	H42	1.092152
C21	C24	1.380797
C21	H43	1.076308
C23	C24	1.387738
C23	H44	1.081160
C24	H45	1.081834
C25	H46	1.081374
C25	C27	1.382345
C26	H47	1.081939
C26	C28	1.387854
C27	C29	1.390748
C27	H48	1.081910
C28	C29	1.385657
C28	H49	1.081672
C29	H50	1.081807
C30	H52	1.085194
C30	H51	1.085880
C30	H53	1.086907

Solvation input


CPCM Dielectric	-0.05095271Eh
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	-1384.99819203	Eh
Nuclear Repulsion	2834.21191241	Eh
Electronic Energy	-4219.21010444	Eh
One Electron Energy	-7519.44977703	Eh
Two Electron Energy	3300.23967259	Eh
Potential Energy	-2764.22866600	Eh
Kinetic Energy	1379.23047397	Eh
Virial Ratio	2.00418184
Dispersion correction	-0.024954261	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.45353	24.31522	1.86169
y	3.22268	-4.94689	-1.72421
z	-8.77105	8.06495	-0.70610
μ [Debye]			6.69481

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99819203	Eh
Final Single Point Energy	-1385.0231463
CPCM Dielectric	-0.05095271	Eh
Nuclear Repulsion	2834.21191241	Eh
Dispersion correction	-0.024954261	Eh

Report data

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