bispyribac-Na_CONF26_gas

Title:	bispyribac-Na_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430737
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_CONF26_gas
O	2.470599	0.645826	-0.965145
O	-2.196729	1.299074	-1.805602
O	0.620384	-1.333052	-0.679212
O	5.529495	-1.910365	1.132254
O	-2.621043	-1.383632	1.856726
O	2.510862	0.627209	3.594503
O	-5.778654	-1.417644	-1.556152
O	-0.615145	-1.013267	-2.506111
N	3.982295	-0.621728	0.061418
N	-2.371249	-0.020960	0.043472
N	2.446806	0.659390	1.314176
N	-3.972443	-0.033510	-1.688575
C	0.130041	0.884254	-1.280700
C	1.359334	1.447335	-0.955587
C	-0.970330	1.737691	-1.400888
C	1.502748	2.807277	-0.740604
C	-0.844650	3.094549	-1.169113
C	0.394212	3.625378	-0.846551
C	-0.006477	-0.568637	-1.574454
C	2.976376	0.212730	0.197991
C	-2.863931	0.366459	-1.111083
C	4.512377	-1.066106	1.190307
C	-3.067476	-0.947356	0.689683
C	2.992946	0.207094	2.434669
C	-4.654899	-0.958462	-1.031592
C	4.053424	-0.685672	2.446660
C	-4.248719	-1.476343	0.193884
C	6.010051	-2.293613	-0.146466
C	-1.442587	-0.794345	2.384402
C	1.468772	1.588314	3.575203
C	-6.183367	-0.910396	-2.818531
H	2.477254	3.213643	-0.508218
H	-1.715815	3.728331	-1.261577
H	0.493473	4.689400	-0.680351
H	4.496527	-1.049239	3.360929
H	-4.812985	-2.230961	0.719768
H	0.527509	-2.255335	-0.954446
H	6.365488	-1.437211	-0.719965
H	6.836807	-2.973317	0.043225
H	5.244463	-2.804029	-0.731409
H	-1.253985	-1.307090	3.324285
H	-0.587094	-0.916344	1.720389
H	-1.581525	0.271277	2.574340
H	1.234920	1.789186	4.617655
H	1.777695	2.512897	3.086043
H	0.579594	1.217772	3.064525
H	-5.437167	-1.102179	-3.589707
H	-7.104182	-1.433993	-3.062345
H	-6.372143	0.162775	-2.782096

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	1.340249
O1	C14	1.370189
O2	C15	1.363904
O2	C21	1.340629
O3	H37	0.966946
O3	C19	1.333695
O4	C22	1.323130
O4	C28	1.418780
O5	C29	1.419317
O5	C23	1.323491
O6	C30	1.417761
O6	C24	1.324431
O7	C31	1.419399
O7	C25	1.322436
O8	C19	1.198398
N9	C20	1.314095
N9	C22	1.323952
N10	C21	1.313707
N10	C23	1.326850
N11	C20	1.313704
N11	C24	1.326026
N12	C21	1.312353
N12	C25	1.323975
C13	C15	1.397718
C13	C19	1.488563
C13	C14	1.390655
C14	C16	1.384279
C15	C17	1.382237
C16	C18	1.381798
C16	H32	1.081110
C17	C18	1.385859
C17	H33	1.081276
C18	H34	1.081489
C22	C26	1.390608
C23	C27	1.385994
C24	C26	1.386286
C25	C27	1.391034
C26	H35	1.079078
C27	H36	1.079073
C28	H38	1.090257
C28	H39	1.086971
C28	H40	1.090325
C29	H43	1.091298
C29	H42	1.089801
C29	H41	1.087133
C30	H45	1.090672
C30	H44	1.087080
C30	H46	1.090289
C31	H47	1.090095
C31	H48	1.086968
C31	H49	1.090257

Total SCF energy

	Value	Units
Total Energy	-1555.82731265	Eh
Nuclear Repulsion	3215.91747888	Eh
Electronic Energy	-4771.74479153	Eh
One Electron Energy	-8521.50107027	Eh
Two Electron Energy	3749.75627874	Eh
Potential Energy	-3105.63032385	Eh
Kinetic Energy	1549.80301121	Eh
Virial Ratio	2.00388714
Dispersion correction	-0.026262692	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.52148	-0.17425	0.34723
y	-0.12935	0.51451	0.38516
z	8.08926	-7.12380	0.96546
μ [Debye]			2.78559

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1555.82731265	Eh
Final Single Point Energy	-1555.85357534
Nuclear Repulsion	3215.91747888	Eh
Dispersion correction	-0.026262692	Eh

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