bispyribac-Na_CONF58_water

Title:	bispyribac-Na_CONF58_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430693
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_CONF58_water
O	1.490966	1.916484	1.191836
O	-1.447049	0.291632	-2.297070
O	0.043511	-0.395073	1.370051
O	4.293587	-1.082653	-0.810519
O	-4.193430	-0.343430	1.293367
O	4.649394	-0.090573	3.711374
O	-4.272359	-3.124425	-2.507547
O	0.081437	-1.367613	-0.635564
N	2.880537	0.442789	0.141341
N	-2.811066	0.032623	-0.485358
N	3.046568	0.941313	2.444444
N	-2.885888	-1.399296	-2.363595
C	0.019298	1.005004	-0.506977
C	0.750840	2.059875	0.042505
C	-0.744843	1.275373	-1.644661
C	0.728808	3.324901	-0.516125
C	-0.793523	2.539543	-2.202105
C	-0.049705	3.561130	-1.636125
C	0.056943	-0.373326	0.048562
C	2.519219	1.049286	1.245701
C	-2.425294	-0.390114	-1.670532
C	3.888567	-0.415297	0.257932
C	-3.760514	-0.685132	0.092234
C	4.059495	0.088824	2.540337
C	-3.847966	-2.106982	-1.771331
C	4.537783	-0.643379	1.460727
C	-4.336066	-1.800331	-0.511533
C	3.613034	-0.874825	-2.047464
C	-3.600886	0.781883	1.940989
C	4.174036	0.631984	4.844494
C	-5.274258	-3.982417	-1.975671
H	1.315714	4.116655	-0.070993
H	-1.406809	2.716962	-3.074890
H	-0.076963	4.549968	-2.071926
H	5.355640	-1.342557	1.554341
H	-5.105516	-2.366596	-0.009594
H	0.079625	-1.311846	1.686904
H	4.082724	-1.550591	-2.756706
H	2.552982	-1.113704	-1.969050
H	3.725224	0.149827	-2.400593
H	-2.526897	0.652128	2.068978
H	-3.788460	1.704565	1.392983
H	-4.076171	0.841527	2.915882
H	4.284700	1.707814	4.712440
H	3.132139	0.400616	5.063427
H	4.793097	0.309587	5.677064
H	-6.201817	-3.442990	-1.777828
H	-5.460304	-4.737878	-2.733626
H	-4.935279	-4.473350	-1.062056

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	1.346194
O1	C14	1.374521
O2	C15	1.373491
O2	C21	1.346956
O3	H37	0.970656
O3	C19	1.321736
O4	C22	1.323251
O4	C28	1.427017
O5	C23	1.321702
O5	C29	1.427183
O6	C24	1.323439
O6	C30	1.425488
O7	C25	1.325637
O7	C31	1.422267
O8	C19	1.207160
N9	C20	1.310725
N9	C22	1.328920
N10	C21	1.316117
N10	C23	1.322965
N11	C20	1.314055
N11	C24	1.327386
N12	C21	1.308026
N12	C25	1.333113
C13	C15	1.396902
C13	C14	1.396366
C13	C19	1.486551
C14	C16	1.383056
C15	C17	1.382476
C16	H32	1.081423
C16	C18	1.384300
C17	C18	1.384644
C17	H33	1.081365
C18	H34	1.080956
C22	C26	1.385720
C23	C27	1.392646
C24	C26	1.389402
C25	C27	1.385412
C26	H35	1.080048
C27	H36	1.079190
C28	H40	1.089586
C28	H38	1.086413
C28	H39	1.089460
C29	H41	1.089344
C29	H42	1.089420
C29	H43	1.086218
C30	H44	1.089539
C30	H46	1.086439
C30	H45	1.089501
C31	H47	1.091095
C31	H48	1.086200
C31	H49	1.091153

Solvation input


CPCM Dielectric	-0.05401666Eh
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	-1555.84877301	Eh
Nuclear Repulsion	3205.75497892	Eh
Electronic Energy	-4761.60375193	Eh
One Electron Energy	-8503.43530442	Eh
Two Electron Energy	3741.83155249	Eh
Potential Energy	-3105.52833260	Eh
Kinetic Energy	1549.67955959	Eh
Virial Ratio	2.00398096
Dispersion correction	-0.025704575	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.11866	3.08758	-1.03108
y	-2.67914	3.18004	0.50090
z	6.70370	-4.78973	1.91397
μ [Debye]			5.67073

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1555.84877301	Eh
Final Single Point Energy	-1555.87447758
CPCM Dielectric	-0.05401666	Eh
Nuclear Repulsion	3205.75497892	Eh
Dispersion correction	-0.025704575	Eh

Report data

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