bispyribac-Na_CONF2_water

Title:	bispyribac-Na_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430701
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_CONF2_water
O	2.259174	0.789642	-1.285798
O	-2.269800	1.439139	0.292377
O	0.598898	-1.250442	-0.540761
O	2.965209	0.581470	3.222022
O	-5.549267	-1.490178	1.288542
O	5.668832	-1.736153	0.242560
O	-3.087755	-1.988773	-2.616432
O	-0.561157	-0.559932	1.233354
N	2.590918	0.744990	0.971553
N	-3.894616	0.008425	0.788635
N	3.948432	-0.450860	-0.547880
N	-2.649703	-0.243113	-1.203795
C	-0.011479	1.009741	-0.464218
C	1.110703	1.525291	-1.115746
C	-1.143793	1.824148	-0.393117
C	1.108786	2.792476	-1.669530
C	-1.169513	3.083726	-0.962266
C	-0.036980	3.566178	-1.596228
C	-0.023985	-0.331484	0.176952
C	2.954063	0.343843	-0.222264
C	-2.957356	0.339796	-0.070123
C	3.294277	0.248935	1.984583
C	-4.595101	-1.073428	0.471570
C	4.651487	-0.922753	0.474631
C	-3.355840	-1.329288	-1.500664
C	4.365740	-0.609924	1.797879
C	-4.369284	-1.808101	-0.685324
C	1.849654	1.448321	3.428070
C	-5.789471	-0.768400	2.494586
C	5.973310	-2.098152	-1.102713
C	-2.020355	-1.531819	-3.445346
H	1.999802	3.164504	-2.156666
H	-2.069011	3.680882	-0.900342
H	-0.046873	4.553958	-2.035166
H	4.934074	-1.014738	2.622234
H	-4.937216	-2.694432	-0.927669
H	0.576491	-2.103351	-0.077729
H	0.935130	1.036584	3.002946
H	1.740280	1.531121	4.505724
H	2.027848	2.438019	3.008838
H	-6.594979	-1.297406	2.996257
H	-4.911984	-0.758106	3.140397
H	-6.103059	0.255839	2.296201
H	5.143566	-2.621253	-1.577045
H	6.243435	-1.230358	-1.703387
H	6.826812	-2.767286	-1.038524
H	-2.225879	-0.544525	-3.858038
H	-1.073999	-1.505580	-2.905943
H	-1.952090	-2.250770	-4.256944

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	1.346370
O1	C14	1.374439
O2	C21	1.346363
O2	C15	1.373327
O3	C19	1.321960
O3	H37	0.970749
O4	C28	1.427708
O4	C22	1.322921
O5	C23	1.323464
O5	C29	1.425904
O6	C24	1.323052
O6	C30	1.426012
O7	C31	1.426621
O7	C25	1.323529
O8	C19	1.206950
N9	C20	1.310722
N9	C22	1.329291
N10	C21	1.313670
N10	C23	1.327259
N11	C20	1.313906
N11	C24	1.327591
N12	C21	1.311353
N12	C25	1.329111
C13	C19	1.486654
C13	C14	1.396271
C13	C15	1.396585
C14	C16	1.382909
C15	C17	1.382436
C16	H32	1.081488
C16	C18	1.384474
C17	H33	1.081446
C17	C18	1.384666
C18	H34	1.080960
C22	C26	1.385832
C23	C27	1.388935
C24	C26	1.389424
C25	C27	1.386041
C26	H35	1.080018
C27	H36	1.080213
C28	H40	1.089500
C28	H39	1.086350
C28	H38	1.089317
C29	H41	1.086446
C29	H42	1.089569
C29	H43	1.089385
C30	H45	1.089423
C30	H46	1.086428
C30	H44	1.089541
C31	H48	1.089603
C31	H49	1.086389
C31	H47	1.089635

Solvation input


CPCM Dielectric	-0.04572516Eh
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	-1555.84813132	Eh
Nuclear Repulsion	3211.83378601	Eh
Electronic Energy	-4767.68191733	Eh
One Electron Energy	-8515.51131017	Eh
Two Electron Energy	3747.82939285	Eh
Potential Energy	-3105.53098609	Eh
Kinetic Energy	1549.68285477	Eh
Virial Ratio	2.00397841
Dispersion correction	-0.025694950	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.52652	-0.02842	0.49810
y	-2.05035	2.18567	0.13532
z	0.12195	-1.00900	-0.88705
μ [Debye]			2.60864

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1555.84813132	Eh
Final Single Point Energy	-1555.87382627
CPCM Dielectric	-0.04572516	Eh
Nuclear Repulsion	3211.83378601	Eh
Dispersion correction	-0.025694950	Eh

Report data

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