bispyribac-Na_CONF9_gas

Title:	bispyribac-Na_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430730
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_gas
O	2.576416	1.653079	-0.621925
O	-1.918794	0.564065	-1.877993
O	-0.138794	-1.285362	-0.968070
O	5.972533	-0.861897	0.932524
O	-3.686977	0.074263	2.294104
O	1.689731	-1.387175	2.660583
O	-5.103026	-2.565363	-1.262195
O	1.700894	-0.687947	-2.073633
N	4.261686	0.422951	0.145268
N	-2.772537	0.348786	0.222810
N	2.089535	0.154513	1.025078
N	-3.493063	-0.982889	-1.586495
C	0.306415	1.014241	-1.174186
C	1.255709	1.957536	-0.770435
C	-0.999703	1.448584	-1.375608
C	0.899556	3.276380	-0.557733
C	-1.364397	2.770029	-1.185924
C	-0.407969	3.679652	-0.776339
C	0.714280	-0.387926	-1.462846
C	2.979514	0.691792	0.221937
C	-2.758149	-0.047058	-1.029620
C	4.693060	-0.528764	0.958349
C	-3.621509	-0.283704	1.020442
C	2.537591	-0.798089	1.832735
C	-4.332064	-1.607004	-0.774419
C	3.863083	-1.202740	1.847839
C	-4.447648	-1.305213	0.578215
C	6.820779	-0.189229	0.014789
C	-2.907285	1.181381	2.715632
C	0.349764	-0.920502	2.693054
C	-4.992925	-2.877778	-2.641593
H	1.654898	3.981729	-0.239679
H	-2.384620	3.076035	-1.371121
H	-0.680727	4.715207	-0.624999
H	4.225680	-1.979063	2.503676
H	-5.137523	-1.818432	1.230047
H	0.163359	-2.164802	-1.233176
H	6.497977	-0.334908	-1.016115
H	6.863906	0.881827	0.213747
H	7.806547	-0.625437	0.154491
H	-3.195823	2.097871	2.200182
H	-3.099652	1.288296	3.780054
H	-1.842632	1.021744	2.548116
H	-0.136117	-0.989675	1.720497
H	-0.166086	-1.557322	3.407157
H	0.299297	0.115776	3.031021
H	-5.704607	-3.680150	-2.817744
H	-5.241485	-2.024146	-3.272178
H	-3.989892	-3.215817	-2.902192

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	1.363457
O1	C20	1.341143
O2	C15	1.370946
O2	C21	1.340793
O3	H37	0.966950
O3	C19	1.333390
O4	C22	1.322383
O4	C28	1.419240
O5	C29	1.418209
O5	C23	1.324629
O6	C24	1.323337
O6	C30	1.419278
O7	C31	1.418613
O7	C25	1.323163
O8	C19	1.198533
N9	C20	1.312295
N9	C22	1.323989
N10	C21	1.313575
N10	C23	1.325524
N11	C20	1.313684
N11	C24	1.326844
N12	C21	1.313769
N12	C25	1.323975
C13	C14	1.397848
C13	C19	1.488540
C13	C15	1.391103
C14	C16	1.382547
C15	C17	1.383907
C16	H32	1.081303
C16	C18	1.385655
C17	C18	1.382002
C17	H33	1.081107
C18	H34	1.081515
C22	C26	1.390790
C23	C27	1.386200
C24	C26	1.385965
C25	C27	1.390703
C26	H35	1.079016
C27	H36	1.078984
C28	H38	1.090040
C28	H39	1.090232
C28	H40	1.086983
C29	H43	1.089510
C29	H41	1.090365
C29	H42	1.086936
C30	H44	1.089372
C30	H46	1.091165
C30	H45	1.087007
C31	H49	1.090072
C31	H47	1.086886
C31	H48	1.090003

Total SCF energy

	Value	Units
Total Energy	-1555.82693963	Eh
Nuclear Repulsion	3228.79580049	Eh
Electronic Energy	-4784.62274012	Eh
One Electron Energy	-8547.25934323	Eh
Two Electron Energy	3762.63660311	Eh
Potential Energy	-3105.63678601	Eh
Kinetic Energy	1549.80984638	Eh
Virial Ratio	2.00388247
Dispersion correction	-0.026637424	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.70491	2.96347	-0.74144
y	-1.06758	1.32396	0.25638
z	7.17706	-6.43191	0.74515
μ [Debye]			2.75022

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1555.82693963	Eh
Final Single Point Energy	-1555.85357705
Nuclear Repulsion	3228.79580049	Eh
Dispersion correction	-0.026637424	Eh

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