bispyribac-Na_CONF2_octanol

Title:	bispyribac-Na_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430724
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_CONF2_octanol
O	2.253456	0.771982	-1.280900
O	-2.267126	1.433643	0.292288
O	0.579487	-1.262008	-0.559629
O	2.954406	0.581315	3.223625
O	-5.546037	-1.485597	1.290303
O	5.676101	-1.725029	0.249875
O	-3.080126	-1.990400	-2.613539
O	-0.555656	-0.578875	1.232172
N	2.572611	0.720424	0.976354
N	-3.893487	0.005890	0.785887
N	3.950113	-0.454452	-0.538134
N	-2.641209	-0.252193	-1.198244
C	-0.014892	0.998519	-0.464442
C	1.110383	1.509485	-1.114161
C	-1.144143	1.816293	-0.390990
C	1.112240	2.777639	-1.667133
C	-1.164520	3.077033	-0.958618
C	-0.030666	3.555210	-1.593057
C	-0.032568	-0.346089	0.171729
C	2.947919	0.331554	-0.218110
C	-2.955817	0.338678	-0.070386
C	3.285096	0.242140	1.991175
C	-4.593778	-1.075958	0.470986
C	4.655372	-0.919726	0.484967
C	-3.350198	-1.334987	-1.498576
C	4.367596	-0.605048	1.807919
C	-4.367750	-1.812093	-0.685847
C	1.837751	1.447111	3.419700
C	-5.771599	-0.756774	2.493589
C	5.972400	-2.080268	-1.097562
C	-2.026871	-1.515601	-3.448526
H	2.004964	3.146677	-2.154205
H	-2.062111	3.677406	-0.894975
H	-0.037134	4.543616	-2.031688
H	4.942140	-0.998253	2.634016
H	-4.937718	-2.696855	-0.930223
H	0.572947	-2.114972	-0.096934
H	0.916974	1.013825	3.029232
H	1.749226	1.569886	4.496110
H	1.998370	2.422166	2.959061
H	-6.575661	-1.278908	3.006315
H	-4.887190	-0.745657	3.131367
H	-6.080539	0.269341	2.293104
H	5.140457	-2.603378	-1.570053
H	6.234211	-1.208741	-1.698121
H	6.829090	-2.747269	-1.042658
H	-2.233995	-0.515443	-3.830836
H	-1.069410	-1.506816	-2.926862
H	-1.976311	-2.213230	-4.280635

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	1.370521
O2	C15	1.369080
O2	C21	1.343420
O3	H37	0.970400
O3	C19	1.322272
O4	C28	1.426523
O4	C22	1.320352
O5	C23	1.321318
O5	C29	1.424766
O6	C24	1.321238
O6	C30	1.424631
O7	C31	1.425477
O7	C25	1.321230
O8	C19	1.205135
N9	C20	1.311038
N9	C22	1.329004
N10	C21	1.312698
N10	C23	1.326637
N11	C20	1.313245
N11	C24	1.326878
N12	C21	1.311553
N12	C25	1.328649
C13	C14	1.396232
C13	C15	1.396194
C13	C19	1.487614
C14	C16	1.383472
C15	C17	1.382781
C16	C18	1.384319
C16	H32	1.081843
C17	C18	1.384482
C17	H33	1.081743
C18	H34	1.081381
C22	C26	1.386765
C23	C27	1.389693
C24	C26	1.389978
C25	C27	1.386928
C26	H35	1.080346
C27	H36	1.080457
C28	H40	1.090284
C28	H39	1.087000
C28	H38	1.089969
C29	H41	1.087211
C29	H42	1.090442
C29	H43	1.090206
C30	H45	1.090310
C30	H46	1.087117
C30	H44	1.090422
C31	H48	1.090386
C31	H49	1.087036
C31	H47	1.090586

Solvation input


CPCM Dielectric	-0.03787894Eh
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	-1555.85005395	Eh
Nuclear Repulsion	3215.05837565	Eh
Electronic Energy	-4770.90842960	Eh
One Electron Energy	-8521.69067695	Eh
Two Electron Energy	3750.78224734	Eh
Potential Energy	-3105.58154091	Eh
Kinetic Energy	1549.73148696	Eh
Virial Ratio	2.00394815
Dispersion correction	-0.025748730	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.55014	-0.08481	0.46532
y	-1.84848	2.00521	0.15674
z	0.05954	-0.88630	-0.82675
μ [Debye]			2.44411

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1555.85005395	Eh
Final Single Point Energy	-1555.87580268
CPCM Dielectric	-0.03787894	Eh
Nuclear Repulsion	3215.05837565	Eh
Dispersion correction	-0.025748730	Eh

Report data

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