bispyribac-Na_CONF5_water

Title:	bispyribac-Na_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430695
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_CONF5_water
O	2.002992	1.985557	0.597258
O	-2.539873	1.512992	-0.931680
O	-1.704734	1.364995	1.697648
O	3.306870	-1.845144	-1.508908
O	-5.807051	-1.392620	0.166079
O	4.777744	-0.838124	2.781672
O	-1.440984	-2.886675	-0.340982
O	0.204666	0.213934	1.713375
N	2.653597	0.098866	-0.499532
N	-4.157790	0.089530	-0.400162
N	3.394615	0.617580	1.681468
N	-1.943780	-0.680487	-0.688798
C	-0.257713	1.679828	-0.108807
C	1.030795	2.145063	-0.366076
C	-1.228593	1.890471	-1.091963
C	1.342912	2.834596	-1.521762
C	-0.925859	2.551319	-2.267681
C	0.355875	3.038366	-2.469568
C	-0.544431	0.993119	1.178275
C	2.705628	0.834665	0.583663
C	-2.877832	0.238532	-0.657829
C	3.329595	-1.040572	-0.454532
C	-4.534396	-1.147741	-0.102962
C	4.066190	-0.525771	1.708211
C	-2.333703	-1.909288	-0.366917
C	4.061703	-1.432471	0.655015
C	-3.648282	-2.216599	-0.053732
C	2.722427	-1.369934	-2.718846
C	-6.741635	-0.317225	0.126503
C	4.790798	0.060721	3.885940
C	-0.089049	-2.593002	-0.688669
H	2.347948	3.202759	-1.674986
H	-1.695875	2.693898	-3.013670
H	0.588716	3.569557	-3.381830
H	4.607839	-2.363481	0.690718
H	-3.962429	-3.216889	0.205147
H	-1.863649	0.894946	2.531762
H	3.326431	-0.575580	-3.159055
H	2.706161	-2.220511	-3.394539
H	1.709209	-0.999342	-2.575917
H	-6.800162	0.130216	-0.864626
H	-7.703342	-0.755768	0.376338
H	-6.500437	0.454398	0.856494
H	3.793787	0.205231	4.301409
H	5.424279	-0.404773	4.635720
H	5.211065	1.028495	3.615542
H	0.465354	-3.510224	-0.510699
H	-0.006140	-2.321786	-1.740866
H	0.319626	-1.793531	-0.073536

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	C14	1.377905
O1	C20	1.348493
O2	C21	1.346647
O2	C15	1.373913
O3	C19	1.324516
O3	H37	0.970539
O4	C22	1.326485
O4	C28	1.425254
O5	C23	1.323631
O5	C29	1.425303
O6	C30	1.423903
O6	C24	1.325214
O7	C31	1.426485
O7	C25	1.323973
O8	C19	1.206071
N9	C20	1.310503
N9	C22	1.325638
N10	C23	1.327027
N10	C21	1.314110
N11	C20	1.314156
N11	C24	1.326265
N12	C25	1.328759
N12	C21	1.310728
C13	C19	1.486727
C13	C15	1.397703
C13	C14	1.393874
C14	C16	1.381479
C15	C17	1.382274
C16	H32	1.081258
C16	C18	1.383510
C17	H33	1.081551
C17	C18	1.385935
C18	H34	1.081018
C22	C26	1.385879
C23	C27	1.389273
C24	C26	1.389729
C25	C27	1.385873
C26	H35	1.079962
C27	H36	1.079948
C28	H38	1.090689
C28	H39	1.086419
C28	H40	1.088291
C29	H41	1.089020
C29	H42	1.086102
C29	H43	1.089250
C30	H46	1.089186
C30	H44	1.089738
C30	H45	1.086348
C31	H49	1.088374
C31	H48	1.089748
C31	H47	1.086431

Solvation input


CPCM Dielectric	-0.04408402Eh
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	-1555.84666696	Eh
Nuclear Repulsion	3257.87173776	Eh
Electronic Energy	-4813.71840472	Eh
One Electron Energy	-8607.49174326	Eh
Two Electron Energy	3793.77333854	Eh
Potential Energy	-3105.54152129	Eh
Kinetic Energy	1549.69485433	Eh
Virial Ratio	2.00396969
Dispersion correction	-0.027640851	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.95767	-2.27065	-0.31298
y	-6.04240	6.10846	0.06606
z	-3.23664	2.16078	-1.07585
μ [Debye]			2.85292

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1555.84666696	Eh
Final Single Point Energy	-1555.87430781
CPCM Dielectric	-0.04408402	Eh
Nuclear Repulsion	3257.87173776	Eh
Dispersion correction	-0.027640851	Eh

Report data

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