bispyribac-Na_CONF33_octanol

Title:	bispyribac-Na_CONF33_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430718
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_CONF33_octanol
O	1.958528	1.829379	0.244499
O	-1.625055	-0.511355	-1.997268
O	0.172121	0.218437	1.514072
O	4.083064	-2.160393	-0.362400
O	-5.461588	-2.501280	-0.723596
O	5.198901	0.665479	3.150170
O	-4.032517	1.380543	1.385956
O	-0.225207	-1.534316	0.196751
N	2.988667	-0.174462	-0.098871
N	-3.512394	-1.504131	-1.374509
N	3.551058	1.264196	1.686410
N	-2.791423	0.470657	-0.301204
C	0.160564	0.589180	-0.797942
C	1.132742	1.590076	-0.824168
C	-0.672816	0.471092	-1.911449
C	1.279369	2.427626	-1.915398
C	-0.551746	1.313524	-3.000898
C	0.432281	2.287733	-3.001137
C	0.016028	-0.362022	0.336146
C	2.870829	0.916901	0.617454
C	-2.686892	-0.501953	-1.174207
C	3.912683	-1.036671	0.310553
C	-4.579756	-1.526417	-0.587486
C	4.471357	0.394215	2.080937
C	-3.864118	0.432239	0.480992
C	4.710915	-0.805186	1.420415
C	-4.822762	-0.564732	0.386093
C	3.256874	-2.409167	-1.496446
C	-5.234051	-3.499427	-1.713290
C	4.950055	1.875764	3.859442
C	-3.051958	2.408904	1.488106
H	2.052207	3.184528	-1.907488
H	-1.222465	1.200330	-3.842075
H	0.539359	2.943820	-3.854022
H	5.462421	-1.507774	1.750025
H	-5.694979	-0.592546	1.022872
H	0.095510	-0.442913	2.219900
H	3.565722	-3.379815	-1.876111
H	2.200988	-2.446255	-1.227342
H	3.399888	-1.657899	-2.273552
H	-5.198253	-3.074552	-2.716645
H	-4.313527	-4.052859	-1.526187
H	-6.079604	-4.179122	-1.643801
H	3.932991	1.912639	4.250388
H	5.652113	1.878630	4.689297
H	5.126249	2.753507	3.237568
H	-3.385806	3.053333	2.297467
H	-2.067946	2.007411	1.729745
H	-2.981779	2.993275	0.570286

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	1.343132
O1	C14	1.371582
O2	C21	1.343509
O2	C15	1.370885
O3	H37	0.970282
O3	C19	1.322425
O4	C22	1.320851
O4	C28	1.424970
O5	C23	1.321556
O5	C29	1.423926
O6	C24	1.321425
O6	C30	1.424704
O7	C25	1.321589
O7	C31	1.424590
O8	C19	1.204948
N9	C20	1.310756
N9	C22	1.328472
N10	C21	1.313749
N10	C23	1.326335
N11	C20	1.313770
N11	C24	1.326450
N12	C25	1.328149
N12	C21	1.311118
C13	C14	1.395568
C13	C15	1.395838
C13	C19	1.487223
C14	C16	1.383392
C15	C17	1.382479
C16	H32	1.081777
C16	C18	1.384181
C17	H33	1.081784
C17	C18	1.384699
C18	H34	1.081355
C22	C26	1.386562
C23	C27	1.389873
C24	C26	1.390050
C25	C27	1.386346
C26	H35	1.080293
C27	H36	1.080289
C28	H40	1.090298
C28	H39	1.090270
C28	H38	1.087056
C29	H42	1.090256
C29	H41	1.090193
C29	H43	1.087094
C30	H46	1.090048
C30	H45	1.086993
C30	H44	1.090237
C31	H49	1.090325
C31	H48	1.089892
C31	H47	1.087110

Solvation input


CPCM Dielectric	-0.03815256Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1555.85051142	Eh
Nuclear Repulsion	3194.62617560	Eh
Electronic Energy	-4750.47668702	Eh
One Electron Energy	-8480.75784794	Eh
Two Electron Energy	3730.28116092	Eh
Potential Energy	-3105.58455468	Eh
Kinetic Energy	1549.73404326	Eh
Virial Ratio	2.00394679
Dispersion correction	-0.025371302	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.02061	0.25031	0.22970
y	0.21653	0.77772	0.99425
z	1.33641	-1.27606	0.06035
μ [Debye]			2.59827

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1555.85051142	Eh
Final Single Point Energy	-1555.87588272
CPCM Dielectric	-0.03815256	Eh
Nuclear Repulsion	3194.6261756	Eh
Dispersion correction	-0.025371302	Eh

Report data

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