bispyribac-Na_CONF13_water

Title:	bispyribac-Na_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430704
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H18N4O8
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
bispyribac-Na_CONF13_water
O	2.174793	1.024602	-1.525523
O	-2.541860	1.612900	-0.767935
O	0.418590	-1.035802	-1.242892
O	5.186182	-2.179537	-0.457999
O	-5.747376	-1.490164	-0.120475
O	2.874712	0.079871	2.880154
O	-1.655210	-1.898630	2.027534
O	-1.338817	-0.369734	-2.439852
N	3.680796	-0.547950	-1.022399
N	-4.133225	0.099908	-0.444018
N	2.519128	0.598098	0.684192
N	-2.062811	-0.092603	0.677451
C	-0.176075	1.238573	-1.151930
C	1.100450	1.793503	-1.128732
C	-1.241005	2.050726	-0.752486
C	1.316225	3.114543	-0.784399
C	-1.039588	3.362737	-0.370141
C	0.238799	3.897381	-0.411568
C	-0.435207	-0.130078	-1.673610
C	2.811748	0.325045	-0.563416
C	-2.911558	0.477928	-0.142774
C	4.299019	-1.266285	-0.093286
C	-4.530904	-1.030948	0.125228
C	3.142454	-0.131903	1.598553
C	-2.467977	-1.236256	1.218934
C	4.061950	-1.114402	1.268053
C	-3.721520	-1.774142	0.974305
C	5.422112	-2.405063	-1.844970
C	-6.609711	-0.746504	-0.977778
C	2.048659	1.189743	3.228535
C	-0.387606	-1.331985	2.352846
H	2.318156	3.519896	-0.803595
H	-1.880874	3.965240	-0.056698
H	0.395696	4.929968	-0.133041
H	4.567910	-1.710894	2.012593
H	-4.048685	-2.702523	1.416906
H	0.231693	-1.894334	-1.656700
H	6.166164	-3.195705	-1.889245
H	4.519763	-2.735202	-2.358931
H	5.814796	-1.517444	-2.339831
H	-7.528521	-1.322993	-1.038702
H	-6.831837	0.238298	-0.569170
H	-6.190406	-0.636476	-1.976637
H	1.914485	1.130292	4.305107
H	2.529863	2.135068	2.977169
H	1.077322	1.153750	2.738641
H	0.146121	-2.101590	2.903614
H	0.175462	-1.062673	1.461686
H	-0.508695	-0.456262	2.989702

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	C20	1.349349
O1	C14	1.379444
O2	C15	1.372645
O2	C21	1.347466
O3	H37	0.971208
O3	C19	1.317127
O4	C22	1.324426
O4	C28	1.424856
O5	C23	1.323274
O5	C29	1.425349
O6	C24	1.326286
O6	C30	1.426727
O7	C25	1.324071
O7	C31	1.426091
O8	C19	1.208748
N9	C20	1.314546
N9	C22	1.327198
N10	C21	1.313818
N10	C23	1.327036
N11	C20	1.310233
N11	C24	1.325705
N12	C21	1.310971
N12	C25	1.328648
C13	C15	1.397578
C13	C19	1.487449
C13	C14	1.392121
C14	C16	1.382125
C15	C17	1.381351
C16	H32	1.080993
C16	C18	1.382999
C17	H33	1.081212
C17	C18	1.386302
C18	H34	1.080939
C22	C26	1.390149
C23	C27	1.388658
C24	C26	1.385643
C25	C27	1.385834
C26	H35	1.079879
C27	H36	1.079270
C28	H40	1.089475
C28	H38	1.086595
C28	H39	1.089670
C29	H43	1.088872
C29	H41	1.086399
C29	H42	1.089098
C30	H45	1.090129
C30	H46	1.088479
C30	H44	1.086529
C31	H49	1.089559
C31	H48	1.087998
C31	H47	1.086509

Solvation input


CPCM Dielectric	-0.04651509Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
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	-1555.84588959	Eh
Nuclear Repulsion	3260.44409959	Eh
Electronic Energy	-4816.28998918	Eh
One Electron Energy	-8611.96099223	Eh
Two Electron Energy	3795.67100305	Eh
Potential Energy	-3105.54677450	Eh
Kinetic Energy	1549.70088491	Eh
Virial Ratio	2.00396528
Dispersion correction	-0.027833096	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.52607	-1.48026	1.04581
y	-2.41907	2.60787	0.18880
z	7.83255	-6.25762	1.57494
μ [Debye]			4.82927

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1555.84588959	Eh
Final Single Point Energy	-1555.87372268
CPCM Dielectric	-0.04651509	Eh
Nuclear Repulsion	3260.44409959	Eh
Dispersion correction	-0.027833096	Eh

Report data

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