bispyribac-Na_CONF23_water

Title:	bispyribac-Na_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430700
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_CONF23_water
O	1.901676	1.722062	0.920110
O	-2.557160	1.622800	-0.821317
O	0.076554	-0.179321	1.600292
O	3.954378	-1.614458	-1.433713
O	-6.046251	-1.155170	-0.143274
O	5.208536	-0.601182	2.920602
O	-1.830265	-2.878485	-1.051180
O	-1.763996	1.056388	1.851449
N	2.881320	0.053736	-0.294679
N	-4.286617	0.267182	-0.488362
N	3.524017	0.580470	1.916977
N	-2.148498	-0.616416	-0.965818
C	-0.298544	1.532951	0.046325
C	1.021235	1.941974	-0.114083
C	-1.214932	1.890895	-0.945798
C	1.431970	2.665088	-1.219646
C	-0.818196	2.587120	-2.069879
C	0.506827	2.977904	-2.198660
C	-0.746367	0.792792	1.256128
C	2.804036	0.727958	0.826198
C	-3.002031	0.354583	-0.751666
C	3.809971	-0.893944	-0.330837
C	-4.763018	-0.969050	-0.408603
C	4.441112	-0.376325	1.864474
C	-2.640048	-1.846865	-0.869832
C	4.644807	-1.167502	0.741260
C	-3.972874	-2.098076	-0.586419
C	3.101813	-1.345906	-2.543242
C	-6.885272	-0.019375	0.051068
C	4.997725	0.163940	4.104273
C	-0.461425	-2.621215	-1.358613
H	2.460066	2.988822	-1.304787
H	-1.545265	2.837543	-2.830360
H	0.816333	3.537034	-3.070530
H	5.398141	-1.940651	0.707454
H	-4.370037	-3.099375	-0.508230
H	-0.237913	-0.611355	2.410596
H	3.196333	-0.317611	-2.889386
H	3.422015	-2.021985	-3.331014
H	2.056788	-1.544313	-2.305155
H	-7.872437	-0.418665	0.266409
H	-6.554392	0.588526	0.892365
H	-6.938171	0.600957	-0.843061
H	5.167290	1.226830	3.935870
H	3.995213	0.018031	4.505331
H	5.725190	-0.202745	4.823191
H	-0.360176	-2.123631	-2.323115
H	0.014933	-2.017645	-0.587466
H	0.017982	-3.595102	-1.405190

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	1.375897
O1	C20	1.345851
O2	C21	1.345784
O2	C15	1.374389
O3	H37	0.970637
O3	C19	1.319338
O4	C22	1.325266
O4	C28	1.424795
O5	C29	1.425397
O5	C23	1.323528
O6	C24	1.324729
O6	C30	1.425107
O7	C31	1.426333
O7	C25	1.323962
O8	C19	1.208081
N9	C20	1.310310
N9	C22	1.327327
N10	C21	1.314203
N10	C23	1.327249
N11	C20	1.315266
N11	C24	1.326377
N12	C25	1.328473
N12	C21	1.310427
C13	C19	1.487281
C13	C15	1.397211
C13	C14	1.390988
C14	C16	1.383426
C15	C17	1.380466
C16	H32	1.081219
C16	C18	1.382827
C17	H33	1.081514
C17	C18	1.387437
C18	H34	1.081008
C22	C26	1.386065
C23	C27	1.389477
C24	C26	1.388907
C25	C27	1.385588
C26	H35	1.080007
C27	H36	1.080024
C28	H39	1.086369
C28	H38	1.089101
C28	H40	1.090013
C29	H42	1.089406
C29	H43	1.089531
C29	H41	1.086416
C30	H45	1.089572
C30	H44	1.089425
C30	H46	1.086511
C31	H49	1.086488
C31	H48	1.088982
C31	H47	1.090002

Solvation input


CPCM Dielectric	-0.04736124Eh
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	-1555.84807652	Eh
Nuclear Repulsion	3201.98972526	Eh
Electronic Energy	-4757.83780178	Eh
One Electron Energy	-8495.07081076	Eh
Two Electron Energy	3737.23300898	Eh
Potential Energy	-3105.53793620	Eh
Kinetic Energy	1549.68985968	Eh
Virial Ratio	2.00397384
Dispersion correction	-0.025868651	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.68482	-2.35501	1.32981
y	-6.42039	5.55459	-0.86581
z	-3.79074	2.59596	-1.19478
μ [Debye]			5.04886

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1555.84807652	Eh
Final Single Point Energy	-1555.87394517
CPCM Dielectric	-0.04736124	Eh
Nuclear Repulsion	3201.98972526	Eh
Dispersion correction	-0.025868651	Eh

Report data

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