bispyribac-Na_CONF33_water

Title:	bispyribac-Na_CONF33_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430697
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_CONF33_water
O	1.863062	1.593053	0.400822
O	-1.738418	-0.689585	-1.839215
O	-0.070673	0.222581	1.687224
O	4.709724	-1.792776	-0.744316
O	-5.732234	-2.372011	-0.590060
O	5.275310	0.613005	3.182714
O	-4.241207	1.645974	1.189503
O	-0.474441	-1.610408	0.483057
N	3.239262	-0.121915	-0.210052
N	-3.697049	-1.535067	-1.222164
N	3.533001	1.113403	1.784411
N	-2.949236	0.519700	-0.326788
C	0.057847	0.406230	-0.647944
C	1.088647	1.342026	-0.707927
C	-0.732823	0.245693	-1.788090
C	1.338411	2.077282	-1.851751
C	-0.511555	0.987070	-2.932173
C	0.533078	1.897372	-2.962351
C	-0.190396	-0.438594	0.550489
C	2.925777	0.809904	0.657920
C	-2.840997	-0.547769	-1.080112
C	4.317340	-0.840043	0.087359
C	-4.808282	-1.427784	-0.504759
C	4.601787	0.380566	2.066567
C	-4.062875	0.603517	0.393511
C	5.061966	-0.634287	1.237593
C	-5.058494	-0.359148	0.346309
C	3.985132	-1.993455	-1.954447
C	-5.524104	-3.467242	-1.477157
C	4.811181	1.625031	4.072582
C	-3.226684	2.645063	1.253388
H	2.155678	2.785391	-1.866619
H	-1.150995	0.847989	-3.793135
H	0.717606	2.472844	-3.858549
H	5.937629	-1.221347	1.472315
H	-5.965156	-0.281960	0.928134
H	-0.213003	-0.378843	2.435546
H	4.518392	-2.775179	-2.488672
H	2.963821	-2.321874	-1.763625
H	3.962567	-1.092750	-2.566896
H	-5.424631	-3.136444	-2.510512
H	-4.647712	-4.052149	-1.200005
H	-6.410273	-4.089362	-1.386928
H	3.813730	1.401781	4.450253
H	5.513163	1.629821	4.901771
H	4.806969	2.607747	3.602334
H	-3.559106	3.351868	2.008691
H	-2.264842	2.227436	1.548837
H	-3.115027	3.164915	0.302027

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	1.344911
O1	C14	1.375521
O2	C21	1.346116
O2	C15	1.374256
O3	H37	0.970543
O3	C19	1.320474
O4	C28	1.424683
O4	C22	1.324141
O5	C23	1.323831
O5	C29	1.424707
O6	C24	1.324177
O6	C30	1.425299
O7	C25	1.323678
O7	C31	1.425313
O8	C19	1.207633
N9	C20	1.311463
N9	C22	1.329065
N10	C21	1.314443
N10	C23	1.327034
N11	C20	1.315224
N11	C24	1.326260
N12	C25	1.328927
N12	C21	1.310993
C13	C14	1.393507
C13	C15	1.396733
C13	C19	1.487143
C14	C16	1.382504
C15	C17	1.381132
C16	H32	1.081464
C16	C18	1.383604
C17	H33	1.081426
C17	C18	1.385936
C18	H34	1.080921
C22	C26	1.385584
C23	C27	1.388850
C24	C26	1.388845
C25	C27	1.385716
C26	H35	1.080055
C27	H36	1.080053
C28	H38	1.086672
C28	H40	1.089437
C28	H39	1.089655
C29	H42	1.089492
C29	H41	1.089562
C29	H43	1.086494
C30	H46	1.089441
C30	H45	1.086442
C30	H44	1.089672
C31	H47	1.086536
C31	H48	1.089423
C31	H49	1.089863

Solvation input


CPCM Dielectric	-0.04801088Eh
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	-1555.84779540	Eh
Nuclear Repulsion	3153.54940915	Eh
Electronic Energy	-4709.39720455	Eh
One Electron Energy	-8398.90077762	Eh
Two Electron Energy	3689.50357307	Eh
Potential Energy	-3105.53202312	Eh
Kinetic Energy	1549.68422772	Eh
Virial Ratio	2.00397731
Dispersion correction	-0.024319436	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.81706	-0.44205	0.37501
y	0.94104	0.27537	1.21641
z	0.33927	-0.52469	-0.18542
μ [Debye]			3.26961

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1555.8477954	Eh
Final Single Point Energy	-1555.87211483
CPCM Dielectric	-0.04801088	Eh
Nuclear Repulsion	3153.54940915	Eh
Dispersion correction	-0.024319436	Eh

Report data

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