bispyribac-Na_CONF6_water

Title:	bispyribac-Na_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430692
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_CONF6_water
O	2.069372	2.284167	0.448587
O	-2.600578	1.197753	0.028489
O	0.475926	1.245110	2.446150
O	2.354259	-2.230503	-0.186323
O	-1.865841	-2.153140	-2.982795
O	5.528601	0.064815	2.306437
O	-4.941627	-2.642947	0.462727
O	-0.816967	-0.309298	1.503269
N	2.191756	0.037048	0.067384
N	-2.220208	-0.439561	-1.510318
N	3.782181	1.205658	1.364985
N	-3.781155	-0.681405	0.245092
C	-0.270597	1.653952	0.269948
C	0.852457	2.349430	-0.186158
C	-1.464655	1.830312	-0.426612
C	0.779330	3.189210	-1.281215
C	-1.562357	2.688241	-1.505100
C	-0.434044	3.368972	-1.926807
C	-0.235968	0.745604	1.446539
C	2.697160	1.107099	0.630059
C	-2.861690	-0.039092	-0.440298
C	2.828366	-1.101827	0.317055
C	-2.489653	-1.673452	-1.914997
C	4.420816	0.062902	1.582691
C	-4.038626	-1.912894	-0.174572
C	3.978591	-1.157821	1.087763
C	-3.400716	-2.491024	-1.265488
C	1.192264	-2.178336	-1.013816
C	-1.075995	-1.264374	-3.770665
C	6.013948	1.298849	2.829754
C	-5.609594	-2.086993	1.592050
H	1.666709	3.708087	-1.617515
H	-2.511283	2.817898	-2.006965
H	-0.493963	4.037416	-2.774240
H	4.497721	-2.083365	1.288108
H	-3.617380	-3.496132	-1.595979
H	0.489570	0.620440	3.188642
H	0.357615	-1.699296	-0.505795
H	1.401199	-1.653950	-1.945260
H	0.941241	-3.211898	-1.233827
H	-0.591172	-1.884995	-4.518720
H	-1.700920	-0.523158	-4.269734
H	-0.320990	-0.747037	-3.182322
H	5.306149	1.748991	3.524593
H	6.927542	1.051299	3.362584
H	6.244713	2.010815	2.038273
H	-6.185048	-1.200987	1.326710
H	-6.288388	-2.860399	1.939873
H	-4.912820	-1.837619	2.391437

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	1.346306
O1	C14	1.374061
O2	C15	1.377523
O2	C21	1.348231
O3	C19	1.324961
O3	H37	0.970409
O4	C22	1.323660
O4	C28	1.427480
O5	C29	1.426359
O5	C23	1.326437
O6	C24	1.323253
O6	C30	1.425574
O7	C25	1.324590
O7	C31	1.425004
O8	C19	1.205652
N9	C22	1.328399
N9	C20	1.310361
N10	C21	1.310274
N10	C23	1.326217
N11	C20	1.314192
N11	C24	1.327080
N12	C21	1.314436
N12	C25	1.326263
C13	C19	1.486829
C13	C14	1.397488
C13	C15	1.393583
C14	C16	1.381929
C15	C17	1.381566
C16	H32	1.081560
C16	C18	1.386138
C17	C18	1.383590
C17	H33	1.081268
C18	H34	1.080995
C22	C26	1.385692
C23	C27	1.385757
C24	C26	1.389490
C25	C27	1.389698
C26	H35	1.079938
C27	H36	1.080004
C28	H39	1.089138
C28	H38	1.088211
C28	H40	1.086125
C29	H43	1.088034
C29	H41	1.086191
C29	H42	1.090414
C30	H46	1.089307
C30	H45	1.086206
C30	H44	1.089224
C31	H49	1.089358
C31	H47	1.089293
C31	H48	1.086232

Solvation input


CPCM Dielectric	-0.04418089Eh
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	-1555.84679238	Eh
Nuclear Repulsion	3252.55288088	Eh
Electronic Energy	-4808.39967325	Eh
One Electron Energy	-8596.85396876	Eh
Two Electron Energy	3788.45429551	Eh
Potential Energy	-3105.54432122	Eh
Kinetic Energy	1549.69752884	Eh
Virial Ratio	2.00396804
Dispersion correction	-0.027479862	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.30044	-0.68301	0.61744
y	-5.25427	5.66330	0.40904
z	-4.73217	3.87017	-0.86200
μ [Debye]			2.88870

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1555.84679238	Eh
Final Single Point Energy	-1555.87427224
CPCM Dielectric	-0.04418089	Eh
Nuclear Repulsion	3252.55288088	Eh
Dispersion correction	-0.027479862	Eh

Report data

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