bispyribac-Na_CONF26_octanol

Title:	bispyribac-Na_CONF26_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430722
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_octanol
O	2.453170	0.611815	-0.937164
O	-2.190543	1.263929	-1.864304
O	0.582807	-1.349314	-0.657335
O	5.624994	-1.850579	1.097204
O	-2.702020	-1.303012	1.867656
O	2.617031	0.625543	3.625514
O	-5.802941	-1.416156	-1.591960
O	-0.618188	-1.034436	-2.509625
N	4.018629	-0.602789	0.059048
N	-2.414382	0.009710	0.024254
N	2.475348	0.637782	1.345699
N	-3.979379	-0.049969	-1.740735
C	0.121988	0.858753	-1.283104
C	1.344657	1.420003	-0.931376
C	-0.972163	1.715495	-1.428764
C	1.485492	2.779120	-0.710069
C	-0.854418	3.071001	-1.193044
C	0.379017	3.598369	-0.838878
C	-0.016670	-0.596208	-1.561558
C	2.993433	0.203429	0.221927
C	-2.882255	0.362487	-1.148355
C	4.594029	-1.026135	1.175572
C	-3.126470	-0.896255	0.683680
C	3.073128	0.215865	2.453279
C	-4.684295	-0.948946	-1.066374
C	4.163331	-0.641732	2.439487
C	-4.301354	-1.432801	0.179696
C	6.068418	-2.271117	-0.188641
C	-1.521041	-0.710125	2.402174
C	1.512551	1.522075	3.651755
C	-6.214253	-0.935927	-2.867955
H	2.453223	3.191558	-0.458826
H	-1.719722	3.710937	-1.302839
H	0.475829	4.661727	-0.667224
H	4.642982	-0.984788	3.344696
H	-4.880736	-2.169591	0.716765
H	0.499207	-2.285873	-0.896112
H	6.410081	-1.431933	-0.795322
H	6.903783	-2.942428	-0.006087
H	5.289451	-2.808742	-0.730288
H	-1.358801	-1.192620	3.362751
H	-0.656718	-0.878679	1.760003
H	-1.651709	0.361693	2.555169
H	1.323037	1.725237	4.703029
H	1.735412	2.457526	3.137420
H	0.620930	1.080484	3.205206
H	-5.481456	-1.163763	-3.642430
H	-7.142830	-1.455290	-3.091103
H	-6.399160	0.138484	-2.856100

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	1.371861
O1	C20	1.342444
O2	C15	1.370422
O2	C21	1.342999
O3	H37	0.970127
O3	C19	1.320667
O4	C22	1.322399
O4	C28	1.423683
O5	C29	1.425460
O5	C23	1.321896
O6	C24	1.322874
O6	C30	1.422791
O7	C31	1.424065
O7	C25	1.321323
O8	C19	1.205280
N9	C22	1.325493
N9	C20	1.314361
N10	C21	1.310866
N10	C23	1.327661
N11	C24	1.327437
N11	C20	1.311464
N12	C21	1.313284
N12	C25	1.326585
C13	C15	1.397280
C13	C19	1.487842
C13	C14	1.390552
C14	C16	1.384200
C15	C17	1.380878
C16	C18	1.382768
C16	H32	1.081541
C17	C18	1.387412
C17	H33	1.081815
C18	H34	1.081466
C22	C26	1.389513
C23	C27	1.386446
C24	C26	1.387157
C25	C27	1.390485
C26	H35	1.080350
C27	H36	1.080271
C28	H38	1.090424
C28	H39	1.087115
C28	H40	1.090510
C29	H43	1.090539
C29	H42	1.089885
C29	H41	1.087121
C30	H45	1.090539
C30	H44	1.087367
C30	H46	1.090595
C31	H47	1.090281
C31	H48	1.087101
C31	H49	1.090271

Solvation input


CPCM Dielectric	-0.03890623Eh
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	-1555.84928001	Eh
Nuclear Repulsion	3204.30436641	Eh
Electronic Energy	-4760.15364642	Eh
One Electron Energy	-8499.46348824	Eh
Two Electron Energy	3739.30984183	Eh
Potential Energy	-3105.58719712	Eh
Kinetic Energy	1549.73791711	Eh
Virial Ratio	2.00394348
Dispersion correction	-0.025973662	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.36906	0.12238	0.49144
y	-0.22003	0.79041	0.57039
z	8.26634	-6.56405	1.70229
μ [Debye]			4.73120

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1555.84928001	Eh
Final Single Point Energy	-1555.87525367
CPCM Dielectric	-0.03890623	Eh
Nuclear Repulsion	3204.30436641	Eh
Dispersion correction	-0.025973662	Eh

Report data

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