bispyribac-Na_CONF14_water

Title:	bispyribac-Na_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430703
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_CONF14_water
O	2.158935	0.984293	1.433860
O	-2.568137	1.555031	0.820302
O	-1.364835	-0.386712	2.350906
O	5.589573	-1.892571	0.886877
O	-6.028358	-1.256147	0.142316
O	3.447281	-0.092742	-2.816951
O	-2.056734	-1.841807	-2.189979
O	0.410957	-1.138537	1.226962
N	3.844928	-0.438204	1.177248
N	-4.278700	0.176316	0.499189
N	2.753301	0.471222	-0.710807
N	-2.267444	-0.115699	-0.705364
C	-0.182155	1.158345	1.050303
C	1.093829	1.708372	0.950763
C	-1.263096	1.960579	0.673859
C	1.302407	2.998091	0.499315
C	-1.070724	3.242353	0.194582
C	0.213121	3.759845	0.116678
C	-0.333827	-0.240639	1.531287
C	2.942023	0.305821	0.575581
C	-3.043463	0.479488	0.166788
C	4.652349	-1.112240	0.369645
C	-4.788814	-0.877487	-0.125722
C	3.573526	-0.208902	-1.502102
C	-2.789709	-1.177321	-1.310579
C	4.567202	-1.042839	-1.015051
C	-4.078142	-1.620800	-1.060048
C	5.691678	-2.006840	2.303569
C	-6.786932	-0.520234	1.098565
C	2.447349	0.780054	-3.333430
C	-0.731585	-1.385820	-2.452390
H	2.304595	3.401979	0.459258
H	-1.925074	3.836961	-0.099170
H	0.362422	4.767824	-0.244286
H	5.231058	-1.594914	-1.663882
H	-4.500759	-2.482493	-1.555350
H	-1.441910	-1.314178	2.625948
H	5.916120	-1.049329	2.772346
H	4.783030	-2.418532	2.741794
H	6.515406	-2.692264	2.482640
H	-6.936598	0.512814	0.786349
H	-7.750688	-1.018800	1.152912
H	-6.320637	-0.535787	2.083045
H	2.608928	1.811404	-3.021471
H	2.529815	0.715213	-4.414795
H	1.446352	0.473040	-3.031390
H	-0.737402	-0.388639	-2.892325
H	-0.123423	-1.379982	-1.548912
H	-0.313537	-2.089979	-3.166517

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	1.345434
O1	C14	1.375545
O2	C15	1.374426
O2	C21	1.345291
O3	C19	1.325176
O3	H37	0.970454
O4	C22	1.324702
O4	C28	1.424956
O5	C23	1.323517
O5	C29	1.425277
O6	C24	1.325994
O6	C30	1.424215
O7	C31	1.425764
O7	C25	1.323684
O8	C19	1.205628
N9	C20	1.315604
N9	C22	1.326075
N10	C21	1.314616
N10	C23	1.327114
N11	C20	1.310636
N11	C24	1.327210
N12	C21	1.310382
N12	C25	1.328942
C13	C15	1.397756
C13	C19	1.487113
C13	C14	1.393045
C14	C16	1.382275
C15	C17	1.381904
C16	H32	1.081254
C16	C18	1.383193
C17	H33	1.081556
C17	C18	1.386407
C18	H34	1.081021
C22	C26	1.389046
C23	C27	1.389437
C24	C26	1.385663
C25	C27	1.385460
C26	H35	1.080034
C27	H36	1.080020
C28	H38	1.089474
C28	H40	1.086462
C28	H39	1.089575
C29	H43	1.089437
C29	H42	1.086438
C29	H41	1.089526
C30	H45	1.086442
C30	H46	1.089716
C30	H44	1.089545
C31	H48	1.089113
C31	H47	1.089930
C31	H49	1.086546

Solvation input


CPCM Dielectric	-0.04481514Eh
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	-1555.84798097	Eh
Nuclear Repulsion	3205.53891630	Eh
Electronic Energy	-4761.38689727	Eh
One Electron Energy	-8502.73902127	Eh
Two Electron Energy	3741.35212400	Eh
Potential Energy	-3105.53117556	Eh
Kinetic Energy	1549.68319459	Eh
Virial Ratio	2.00397809
Dispersion correction	-0.025932077	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.03338	-1.49538	-0.46200
y	-1.78063	2.53752	0.75688
z	-6.55567	5.84945	-0.70623
μ [Debye]			2.88140

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1555.84798097	Eh
Final Single Point Energy	-1555.87391305
CPCM Dielectric	-0.04481514	Eh
Nuclear Repulsion	3205.5389163	Eh
Dispersion correction	-0.025932077	Eh

Report data

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