picarbutrazox_E_CONF44_water

Title:	picarbutrazox_E_CONF44_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401148
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_CONF44_water
O	-4.919593	1.947599	-1.509028
O	2.307060	1.063968	1.352502
O	-3.632931	1.198508	-3.212714
N	-2.762223	1.805215	-1.188058
N	-0.705313	1.864337	-0.253102
N	0.568341	-2.716492	1.535370
N	1.693247	-0.119003	1.554155
N	2.362736	-3.457895	2.445869
N	0.365102	-3.980577	1.867190
N	1.439685	-4.409275	2.405077
C	-6.203289	1.904478	-2.204515
C	-6.203272	2.847351	-3.399118
C	-6.559842	0.478312	-2.596685
C	-7.174853	2.408302	-1.146884
C	-3.773658	1.612270	-2.081572
C	-1.402259	1.575059	-1.347756
C	0.609016	1.694144	-0.254945
C	2.479837	-1.105404	1.738062
C	3.955186	-1.063922	1.795717
C	1.330194	2.041771	1.018253
C	-0.804811	1.088875	-2.509186
C	1.816640	-2.393562	1.902460
C	1.302317	1.226358	-1.361995
C	0.568996	0.922265	-2.496305
C	4.699221	-1.868682	0.936125
C	4.610551	-0.230765	2.699555
C	6.084667	-1.834383	0.974101
C	5.996295	-0.209853	2.743245
C	6.735349	-1.007436	1.879766
C	-0.470497	-1.953132	0.872135
H	-7.225906	2.955542	-3.761901
H	-5.600560	2.485186	-4.229231
H	-5.848753	3.839929	-3.117018
H	-5.948464	0.093417	-3.410108
H	-6.472965	-0.197227	-1.744416
H	-7.597974	0.454164	-2.929662
H	-8.184476	2.424591	-1.555721
H	-6.928253	3.421899	-0.827398
H	-7.181158	1.760901	-0.268768
H	-3.015629	2.156479	-0.274305
H	1.891841	2.970352	0.906210
H	0.616266	2.170223	1.834493
H	-1.373538	0.849041	-3.391197
H	2.376418	1.103102	-1.341298
H	1.066166	0.553166	-3.383540
H	4.196709	-2.517949	0.230298
H	4.044760	0.386733	3.384739
H	6.655292	-2.457569	0.298540
H	6.499352	0.431217	3.454883
H	7.816615	-0.986770	1.914945
H	-0.881643	-1.201944	1.539223
H	-0.070678	-1.471467	-0.016139
H	-1.251916	-2.647973	0.582642

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	1.460629
O1	C15	1.324167
O2	C20	1.422002
O2	N7	1.347906
O3	C15	1.212636
N4	H40	1.011210
N4	C15	1.363303
N4	C16	1.388516
N5	C16	1.329542
N5	C17	1.325304
N6	N9	1.322619
N6	C22	1.340630
N6	C30	1.449753
N7	C18	1.274964
N8	C22	1.313895
N8	N10	1.326202
N9	N10	1.275866
C11	C12	1.521869
C11	C14	1.521959
C11	C13	1.521472
C12	H33	1.091089
C12	H32	1.087894
C12	H31	1.090457
C13	H36	1.090493
C13	H34	1.087927
C13	H35	1.090992
C14	H39	1.090988
C14	H38	1.090991
C14	H37	1.089381
C16	C21	1.393642
C17	C20	1.503986
C17	C23	1.387462
C18	C19	1.477058
C18	C22	1.458152
C19	C26	1.393046
C19	C25	1.392884
C20	H42	1.091989
C20	H41	1.090992
C21	H43	1.076529
C21	C24	1.383933
C23	H44	1.081348
C23	C24	1.384518
C24	H45	1.081942
C25	C27	1.386391
C25	H46	1.082709
C26	C28	1.386590
C26	H47	1.082081
C27	H48	1.081830
C27	C29	1.388329
C28	H49	1.081881
C28	C29	1.388501
C29	H50	1.082035
C30	H51	1.085509
C30	H52	1.086686
C30	H53	1.085000

Solvation input


CPCM Dielectric	-0.04693912Eh
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	-1384.99789281	Eh
Nuclear Repulsion	2792.22781311	Eh
Electronic Energy	-4177.22570593	Eh
One Electron Energy	-7433.66866191	Eh
Two Electron Energy	3256.44295598	Eh
Potential Energy	-2764.22963471	Eh
Kinetic Energy	1379.23174189	Eh
Virial Ratio	2.00418070
Dispersion correction	-0.025967240	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.49650	29.58117	-0.91533
y	15.36953	-12.34624	3.02329
z	-15.79770	14.67716	-1.12054
μ [Debye]			8.51929

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1384.99789281	Eh
Final Single Point Energy	-1385.02386006
CPCM Dielectric	-0.04693912	Eh
Nuclear Repulsion	2792.22781311	Eh
Dispersion correction	-0.025967240	Eh

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