bispyribac-Na_CONF7_water

Title:	bispyribac-Na_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430691
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_CONF7_water
O	1.908444	2.074867	0.569677
O	-2.133515	1.201462	-1.899664
O	-1.997965	1.766601	0.796250
O	3.409512	-2.179042	-0.110530
O	-1.491178	-2.872552	0.077170
O	3.948400	-0.060375	3.991075
O	-5.742321	-1.336732	-0.974337
O	-0.231441	0.675243	1.611054
N	2.674122	-0.034723	0.179830
N	-1.752977	-0.843922	-0.952412
N	2.934099	1.045963	2.263051
N	-3.917789	-0.039511	-1.449267
C	-0.124401	1.594339	-0.587554
C	1.215062	1.978370	-0.616609
C	-0.804856	1.534814	-1.807042
C	1.847906	2.341583	-1.789535
C	-0.178529	1.867201	-2.993863
C	1.141564	2.288777	-2.978018
C	-0.768112	1.276313	0.714249
C	2.525455	0.961918	1.016551
C	-2.607249	0.044404	-1.398332
C	3.250992	-1.121651	0.674416
C	-2.285753	-1.945680	-0.433775
C	3.514544	-0.047241	2.739438
C	-4.431158	-1.159699	-0.955811
C	3.693088	-1.201530	1.985320
C	-3.652773	-2.170228	-0.405571
C	3.136621	-2.040640	-1.504900
C	-0.078865	-2.675269	0.020725
C	3.757845	1.098878	4.798998
C	-6.569238	-0.320182	-1.536414
H	2.881342	2.658849	-1.768670
H	-0.728338	1.805693	-3.923111
H	1.626074	2.563448	-3.904465
H	4.158908	-2.088398	2.388880
H	-4.084165	-3.068307	0.011197
H	-2.392543	1.530367	1.650902
H	2.131266	-1.671792	-1.697300
H	3.852004	-1.368773	-1.979421
H	3.245725	-3.035985	-1.926396
H	0.272485	-2.685837	-1.010597
H	0.215425	-1.742112	0.498280
H	0.355885	-3.514946	0.556286
H	2.701863	1.340334	4.914963
H	4.175637	0.849589	5.770313
H	4.283190	1.963602	4.395384
H	-6.469059	0.623638	-1.002046
H	-6.351339	-0.162400	-2.591954
H	-7.588075	-0.682220	-1.432969

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	1.348723
O1	C14	1.377449
O2	C15	1.372967
O2	C21	1.347049
O3	C19	1.326516
O3	H37	0.970530
O4	C28	1.427548
O4	C22	1.326403
O5	C23	1.323445
O5	C29	1.427142
O6	C24	1.324764
O6	C30	1.425804
O7	C25	1.323190
O7	C31	1.425867
O8	C19	1.205637
N9	C22	1.326200
N9	C20	1.309770
N10	C23	1.329175
N10	C21	1.310629
N11	C20	1.314464
N11	C24	1.326256
N12	C21	1.314211
N12	C25	1.327354
C13	C19	1.486673
C13	C15	1.397753
C13	C14	1.393731
C14	C16	1.381365
C15	C17	1.382502
C16	H32	1.081241
C16	C18	1.383546
C17	H33	1.081469
C17	C18	1.385865
C18	H34	1.080971
C22	C26	1.385748
C23	C27	1.385627
C24	C26	1.390308
C25	C27	1.389178
C26	H35	1.079992
C27	H36	1.079972
C28	H40	1.086404
C28	H38	1.088028
C28	H39	1.090114
C29	H41	1.089580
C29	H42	1.088783
C29	H43	1.086688
C30	H45	1.086346
C30	H46	1.089330
C30	H44	1.089425
C31	H48	1.089284
C31	H49	1.086187
C31	H47	1.089211

Solvation input


CPCM Dielectric	-0.04407309Eh
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	-1555.84661437	Eh
Nuclear Repulsion	3258.90033507	Eh
Electronic Energy	-4814.74694944	Eh
One Electron Energy	-8609.52936164	Eh
Two Electron Energy	3794.78241220	Eh
Potential Energy	-3105.53642462	Eh
Kinetic Energy	1549.68981025	Eh
Virial Ratio	2.00397293
Dispersion correction	-0.027715339	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.30147	-2.32846	-0.02699
y	-6.71895	6.47871	-0.24023
z	-1.07332	-0.04401	-1.11733
μ [Debye]			2.90575

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1555.84661437	Eh
Final Single Point Energy	-1555.8743297
CPCM Dielectric	-0.04407309	Eh
Nuclear Repulsion	3258.90033507	Eh
Dispersion correction	-0.027715339	Eh

Report data

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