picarbutrazox_Z_CONF98_water

Title:	picarbutrazox_Z_CONF98_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400748
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_CONF98_water
O	-4.105659	0.487389	0.480844
O	1.907140	-1.934517	-1.160636
O	-3.872242	-0.705069	2.388448
N	-2.375060	-0.838850	0.668303
N	-0.495939	-2.022238	0.251808
N	1.311597	0.688594	-2.744573
N	2.478513	-1.065039	-0.295227
N	3.336820	0.208734	-3.252417
N	1.434221	0.807340	-4.055293
N	2.642980	0.523276	-4.344963
C	-5.379902	1.121343	0.814054
C	-6.473790	0.077790	0.994913
C	-5.235598	2.021332	2.032639
C	-5.670591	1.962041	-0.420535
C	-3.500621	-0.375593	1.282446
C	-1.445927	-1.758370	1.138257
C	0.480943	-2.861921	0.571179
C	2.766414	0.056388	-0.828859
C	3.361480	1.115363	-0.001374
C	1.522231	-3.119019	-0.482474
C	-1.479785	-2.357314	2.399728
C	2.493261	0.310064	-2.254957
C	0.547792	-3.497532	1.798538
C	-0.462593	-3.238420	2.713465
C	3.929836	2.241634	-0.594217
C	3.360896	1.009995	1.393110
C	4.498841	3.236217	0.189189
C	3.926575	2.005400	2.168583
C	4.501515	3.121508	1.570302
C	0.051464	0.879586	-2.057600
H	-7.438690	0.584624	1.039373
H	-6.367515	-0.499789	1.910863
H	-6.503438	-0.610950	0.148952
H	-5.098922	1.466685	2.958869
H	-4.400947	2.714171	1.914384
H	-6.143421	2.616509	2.139807
H	-4.887536	2.701291	-0.595173
H	-6.609390	2.497939	-0.284151
H	-5.767232	1.341527	-1.312711
H	-2.176299	-0.489315	-0.260212
H	2.392677	-3.617495	-0.049559
H	1.120350	-3.765960	-1.264106
H	-2.256407	-2.147834	3.114845
H	1.364259	-4.166693	2.032889
H	-0.454220	-3.714795	3.684915
H	3.945716	2.353216	-1.670279
H	2.908838	0.153081	1.873606
H	4.940634	4.101599	-0.286447
H	3.914489	1.912936	3.246482
H	4.942786	3.898495	2.180538
H	-0.374228	-0.084375	-1.786723
H	0.210120	1.476009	-1.162605
H	-0.626474	1.406278	-2.722190

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	C11	1.461719
O1	C15	1.324151
O2	C20	1.418134
O2	N7	1.353289
O3	C15	1.212393
N4	C15	1.363329
N4	C16	1.389123
N4	H40	1.011840
N5	C16	1.325856
N5	C17	1.327164
N6	C30	1.447876
N6	N9	1.321788
N6	C22	1.333919
N7	C18	1.274852
N8	N10	1.331919
N8	C22	1.310262
N9	N10	1.275029
C11	C12	1.522598
C11	C13	1.521760
C11	C14	1.521671
C12	H31	1.090821
C12	H33	1.091280
C12	H32	1.088052
C13	H35	1.091170
C13	H34	1.088217
C13	H36	1.090809
C14	H37	1.090946
C14	H38	1.089555
C14	H39	1.091034
C16	C21	1.396850
C17	C20	1.503517
C17	C23	1.383792
C18	C22	1.474015
C18	C19	1.469783
C19	C25	1.393907
C19	C26	1.398459
C20	H41	1.092506
C20	H42	1.091325
C21	C24	1.381831
C21	H43	1.076297
C23	H44	1.081349
C23	C24	1.387483
C24	H45	1.081997
C25	C27	1.388052
C25	H46	1.081948
C26	C28	1.382817
C26	H47	1.081450
C27	C29	1.385871
C27	H48	1.081803
C28	C29	1.390753
C28	H49	1.081925
C29	H50	1.082043
C30	H52	1.087156
C30	H53	1.085672
C30	H51	1.088030

Solvation input


CPCM Dielectric	-0.04921318Eh
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	-1384.99726053	Eh
Nuclear Repulsion	2863.75833646	Eh
Electronic Energy	-4248.75559699	Eh
One Electron Energy	-7576.67779808	Eh
Two Electron Energy	3327.92220109	Eh
Potential Energy	-2764.21313937	Eh
Kinetic Energy	1379.21587884	Eh
Virial Ratio	2.00419179
Dispersion correction	-0.026289217	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.74242	29.71126	-2.03116
y	10.76043	-10.16113	0.59930
z	13.95401	-11.55391	2.40009
μ [Debye]			8.13583

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99726053	Eh
Final Single Point Energy	-1385.02354974
CPCM Dielectric	-0.04921318	Eh
Nuclear Repulsion	2863.75833646	Eh
Dispersion correction	-0.026289217	Eh

Report data

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