bispyribac-Na_CONF9_water

Title:	bispyribac-Na_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430689
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_CONF9_water
O	2.533146	1.737284	-0.563043
O	-1.957891	0.694434	-1.931808
O	-0.144770	-1.172167	-1.113843
O	5.790002	-1.004558	0.927359
O	-3.388475	0.045145	2.351984
O	1.452563	-1.467848	2.512534
O	-4.839163	-2.691284	-1.110939
O	1.725178	-0.509894	-2.130256
N	4.150216	0.403909	0.174423
N	-2.672773	0.422931	0.214567
N	1.951688	0.186421	1.010422
N	-3.399407	-0.966090	-1.551242
C	0.279944	1.135140	-1.225248
C	1.215977	2.067378	-0.769186
C	-1.020569	1.580563	-1.444032
C	0.868329	3.386507	-0.552812
C	-1.378678	2.903488	-1.263874
C	-0.426531	3.803843	-0.821320
C	0.702016	-0.256591	-1.539042
C	2.876997	0.719081	0.249648
C	-2.704313	0.021620	-1.032332
C	4.525204	-0.615726	0.937069
C	-3.391714	-0.291932	1.069401
C	2.338761	-0.848462	1.748106
C	-4.115461	-1.667919	-0.682428
C	3.644118	-1.313609	1.753317
C	-4.146486	-1.386279	0.678228
C	6.722989	-0.311540	0.102359
C	-2.751607	1.261982	2.735854
C	0.117461	-0.968491	2.562376
C	-4.805222	-3.032612	-2.493561
H	1.611025	4.084381	-0.190876
H	-2.392191	3.220624	-1.467341
H	-0.696225	4.839661	-0.669984
H	3.956429	-2.154838	2.354182
H	-4.728923	-1.969637	1.375985
H	0.157839	-2.056436	-1.376230
H	6.453124	-0.369855	-0.951409
H	6.819544	0.733928	0.393145
H	7.674960	-0.812474	0.254461
H	-3.279410	2.126616	2.332668
H	-2.796863	1.289411	3.820926
H	-1.712911	1.307050	2.414347
H	-0.325068	-0.900669	1.570266
H	-0.440989	-1.681028	3.163124
H	0.084741	0.008413	3.044433
H	-5.455069	-3.897136	-2.597509
H	-5.182980	-2.225242	-3.119985
H	-3.800336	-3.300692	-2.818583

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	1.373460
O1	C20	1.347382
O2	C15	1.379030
O2	C21	1.348659
O3	H37	0.970748
O3	C19	1.317619
O4	C28	1.425259
O4	C22	1.323253
O5	C29	1.426061
O5	C23	1.326141
O6	C24	1.324136
O6	C30	1.426303
O7	C31	1.424535
O7	C25	1.324629
O8	C19	1.208535
N9	C20	1.313803
N9	C22	1.327366
N10	C21	1.310268
N10	C23	1.326140
N11	C20	1.310992
N11	C24	1.328528
N12	C21	1.314532
N12	C25	1.326701
C13	C19	1.487793
C13	C14	1.397576
C13	C15	1.391978
C14	C16	1.381223
C15	C17	1.382328
C16	H32	1.081491
C16	C18	1.386697
C17	C18	1.383140
C17	H33	1.081288
C18	H34	1.080998
C22	C26	1.389105
C23	C27	1.385746
C24	C26	1.385765
C25	C27	1.389845
C26	H35	1.079927
C27	H36	1.080002
C28	H39	1.089441
C28	H38	1.089337
C28	H40	1.086425
C29	H43	1.088250
C29	H41	1.090288
C29	H42	1.086362
C30	H44	1.088446
C30	H46	1.089858
C30	H45	1.086496
C31	H49	1.089634
C31	H47	1.086512
C31	H48	1.089474

Solvation input


CPCM Dielectric	-0.04675702Eh
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	-1555.84643386	Eh
Nuclear Repulsion	3255.98176979	Eh
Electronic Energy	-4811.82820366	Eh
One Electron Energy	-8603.02076687	Eh
Two Electron Energy	3791.19256322	Eh
Potential Energy	-3105.54123870	Eh
Kinetic Energy	1549.69480483	Eh
Virial Ratio	2.00396957
Dispersion correction	-0.027678077	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.69256	2.37780	-1.31476
y	-1.84401	2.11566	0.27165
z	7.49704	-6.11294	1.38410
μ [Debye]			4.90120

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1555.84643386	Eh
Final Single Point Energy	-1555.87411194
CPCM Dielectric	-0.04675702	Eh
Nuclear Repulsion	3255.98176979	Eh
Dispersion correction	-0.027678077	Eh

Report data

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