bispyribac-Na_CONF46_octanol

Title:	bispyribac-Na_CONF46_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430712
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_CONF46_octanol
O	1.995606	1.815517	0.058648
O	-1.600333	-1.151350	-1.102740
O	0.307482	0.638263	1.860235
O	4.076502	-2.229193	0.392763
O	-5.721755	-2.700431	-0.150111
O	5.700567	1.515785	2.607664
O	-4.977626	1.865977	-0.574568
O	-0.044861	-1.446141	1.154457
N	3.001222	-0.224966	0.196671
N	-3.628346	-1.926955	-0.632809
N	3.816320	1.680031	1.326880
N	-3.251241	0.395713	-0.831549
C	0.160808	0.311951	-0.444831
C	1.078275	1.298519	-0.820142
C	-0.734966	-0.134717	-1.413002
C	1.081406	1.830009	-2.094680
C	-0.751058	0.394626	-2.691849
C	0.157014	1.381563	-3.025718
C	0.136305	-0.279384	0.921213
C	2.977658	1.038042	0.545356
C	-2.886402	-0.863182	-0.845719
C	3.995688	-0.947444	0.700076
C	-4.907521	-1.685217	-0.380683
C	4.808072	0.947071	1.816532
C	-4.537250	0.619810	-0.588835
C	4.959410	-0.406151	1.537217
C	-5.443036	-0.402778	-0.349343
C	3.084526	-2.791023	-0.464708
C	-5.191425	-4.021952	-0.166298
C	5.569422	2.901671	2.908275
C	-4.050111	2.917728	-0.830474
H	1.808483	2.587220	-2.356168
H	-1.465280	0.032757	-3.419166
H	0.155333	1.799837	-4.022902
H	5.770437	-0.992550	1.943731
H	-6.488496	-0.217473	-0.150410
H	0.316979	0.218140	2.734739
H	3.352622	-3.838764	-0.574501
H	2.087380	-2.716737	-0.031610
H	3.083442	-2.315996	-1.445995
H	-6.029570	-4.676875	0.057510
H	-4.783623	-4.283205	-1.142972
H	-4.419126	-4.157785	0.591055
H	4.636792	3.116722	3.430429
H	6.406515	3.140056	3.559701
H	5.627841	3.518287	2.010973
H	-3.252637	2.943601	-0.087925
H	-3.607750	2.833576	-1.823317
H	-4.626459	3.837525	-0.771225

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	1.343792
O1	C14	1.371516
O2	C21	1.342786
O2	C15	1.370644
O3	H37	0.970232
O3	C19	1.324062
O4	C22	1.320550
O4	C28	1.426508
O5	C29	1.424054
O5	C23	1.321666
O6	C24	1.321315
O6	C30	1.424165
O7	C25	1.321767
O7	C31	1.425466
O8	C19	1.203555
N9	C22	1.328290
N9	C20	1.310468
N10	C21	1.314315
N10	C23	1.326007
N11	C24	1.326862
N11	C20	1.313881
N12	C25	1.327761
N12	C21	1.310773
C13	C14	1.398542
C13	C15	1.392580
C13	C19	1.488742
C14	C16	1.380919
C15	C17	1.384165
C16	C18	1.386519
C16	H32	1.081844
C17	C18	1.382067
C17	H33	1.081690
C18	H34	1.081357
C22	C26	1.386565
C23	C27	1.390111
C24	C26	1.390011
C25	C27	1.386900
C26	H35	1.080223
C27	H36	1.080231
C28	H40	1.090218
C28	H38	1.087056
C28	H39	1.089675
C29	H43	1.090174
C29	H41	1.086969
C29	H42	1.090159
C30	H46	1.090311
C30	H44	1.090271
C30	H45	1.087156
C31	H47	1.089960
C31	H49	1.087067
C31	H48	1.090184

Solvation input


CPCM Dielectric	-0.03903278Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1555.84873058	Eh
Nuclear Repulsion	3139.52047330	Eh
Electronic Energy	-4695.36920388	Eh
One Electron Energy	-8370.54743926	Eh
Two Electron Energy	3675.17823538	Eh
Potential Energy	-3105.58906951	Eh
Kinetic Energy	1549.74033894	Eh
Virial Ratio	2.00394156
Dispersion correction	-0.024233328	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.85010	0.92827	0.07818
y	0.82934	0.20780	1.03714
z	-1.30047	0.72053	-0.57994
μ [Debye]			3.02688

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1555.84873058	Eh
Final Single Point Energy	-1555.87296391
CPCM Dielectric	-0.03903278	Eh
Nuclear Repulsion	3139.5204733	Eh
Dispersion correction	-0.024233328	Eh

Report data

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