bispyribac-Na_CONF38_octanol

Title:	bispyribac-Na_CONF38_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430714
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_CONF38_octanol
O	1.948569	-0.688420	0.760857
O	-2.343295	1.344488	0.159578
O	0.055807	-1.607560	-0.947713
O	6.115302	-1.385101	-0.801233
O	-6.121921	0.097298	-1.958912
O	4.660145	2.927197	0.131048
O	-3.652766	-3.013558	0.449041
O	-0.710568	0.258483	-1.897114
N	4.002761	-1.041792	-0.003609
N	-4.208196	0.743424	-0.891903
N	3.260214	1.152910	0.447291
N	-2.959939	-0.841699	0.333439
C	-0.187366	0.284008	0.416140
C	0.939473	0.120012	1.215543
C	-1.224396	1.081590	0.907786
C	1.040671	0.719801	2.460084
C	-1.144856	1.676613	2.150376
C	-0.005939	1.495107	2.921798
C	-0.307781	-0.339216	-0.930387
C	3.121791	-0.148720	0.389083
C	-3.202084	0.355961	-0.141322
C	5.176013	-0.554071	-0.382747
C	-5.077953	-0.206934	-1.207634
C	4.445534	1.623962	0.078534
C	-3.837858	-1.782617	0.005622
C	5.473486	0.803569	-0.361294
C	-4.948784	-1.524182	-0.782525
C	5.824883	-2.778583	-0.852511
C	-6.274973	1.439065	-2.411509
C	3.615268	3.769982	0.608521
C	-2.520643	-3.278014	1.273815
H	1.928186	0.575836	3.061078
H	-1.968659	2.277955	2.511001
H	0.061053	1.961820	3.894982
H	6.435270	1.190620	-0.664961
H	-5.663254	-2.289987	-1.047133
H	-0.031883	-1.964153	-1.845880
H	5.596698	-3.182211	0.134179
H	4.996446	-2.994537	-1.527473
H	6.726897	-3.252067	-1.231934
H	-5.440039	1.752554	-3.038451
H	-7.187587	1.446527	-3.002057
H	-6.380581	2.137058	-1.580836
H	3.329110	3.520041	1.630443
H	4.018802	4.779080	0.585711
H	2.732168	3.721428	-0.028618
H	-2.576874	-4.335206	1.518790
H	-1.585220	-3.077803	0.752891
H	-2.546766	-2.694751	2.193939

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	1.343853
O1	C14	1.370612
O2	C21	1.343594
O2	C15	1.371447
O3	H37	0.970336
O3	C19	1.319543
O4	C28	1.424347
O4	C22	1.322121
O5	C23	1.321683
O5	C29	1.424292
O6	C24	1.321831
O6	C30	1.424793
O7	C31	1.425444
O7	C25	1.321399
O8	C19	1.205837
N9	C20	1.314493
N9	C22	1.325948
N10	C21	1.313682
N10	C23	1.326403
N11	C24	1.327726
N11	C20	1.310263
N12	C25	1.327981
N12	C21	1.310886
C13	C15	1.397599
C13	C19	1.488638
C13	C14	1.391297
C14	C16	1.385233
C15	C17	1.380003
C16	C18	1.381909
C16	H32	1.081482
C17	H33	1.081811
C17	C18	1.387504
C18	H34	1.081386
C22	C26	1.390013
C23	C27	1.390160
C24	C26	1.386787
C25	C27	1.386406
C26	H35	1.080301
C27	H36	1.080251
C28	H40	1.087096
C28	H39	1.090192
C28	H38	1.090202
C29	H41	1.090159
C29	H43	1.090122
C29	H42	1.087045
C30	H44	1.090267
C30	H45	1.087032
C30	H46	1.090032
C31	H49	1.089728
C31	H48	1.089249
C31	H47	1.086660

Solvation input


CPCM Dielectric	-0.03991747Eh
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	-1555.84862560	Eh
Nuclear Repulsion	3130.18607934	Eh
Electronic Energy	-4686.03470494	Eh
One Electron Energy	-8351.77239944	Eh
Two Electron Energy	3665.73769450	Eh
Potential Energy	-3105.58848980	Eh
Kinetic Energy	1549.73986420	Eh
Virial Ratio	2.00394180
Dispersion correction	-0.024096645	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.74349	-1.21314	0.53035
y	-0.42371	0.02838	-0.39533
z	2.13464	-0.90049	1.23415
μ [Debye]			3.55914

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1555.8486256	Eh
Final Single Point Energy	-1555.87272225
CPCM Dielectric	-0.03991747	Eh
Nuclear Repulsion	3130.18607934	Eh
Dispersion correction	-0.024096645	Eh

Report data

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