bispyribac-Na_CONF5_octanol

Title:	bispyribac-Na_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430711
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_CONF5_octanol
O	2.004610	2.010811	0.593326
O	-2.504595	1.479501	-1.001226
O	-1.727140	1.405948	1.646829
O	3.224727	-1.814854	-1.547664
O	-5.738192	-1.407291	0.211598
O	4.712394	-0.884943	2.760342
O	-1.361286	-2.880972	-0.252122
O	0.194068	0.277159	1.733568
N	2.622917	0.125038	-0.513502
N	-4.106513	0.059905	-0.419625
N	3.371476	0.608488	1.670199
N	-1.885367	-0.695729	-0.677827
C	-0.246281	1.696982	-0.131854
C	1.041289	2.174194	-0.372736
C	-1.203205	1.881484	-1.134358
C	1.361190	2.864473	-1.525604
C	-0.890152	2.543128	-2.307770
C	0.385439	3.052620	-2.488461
C	-0.549624	1.034379	1.164368
C	2.691525	0.852791	0.573788
C	-2.829247	0.214142	-0.683660
C	3.278350	-1.026223	-0.484647
C	-4.470981	-1.167922	-0.074829
C	4.020064	-0.547826	1.685439
C	-2.262351	-1.917270	-0.314123
C	4.006590	-1.442031	0.619244
C	-3.574779	-2.226516	0.009969
C	2.613906	-1.308954	-2.733435
C	-6.672893	-0.334708	0.142872
C	4.688590	-0.019288	3.891074
C	-0.017185	-2.593857	-0.632476
H	2.364093	3.243328	-1.666675
H	-1.648606	2.669038	-3.068864
H	0.623260	3.585874	-3.398647
H	4.532447	-2.385053	0.648320
H	-3.879223	-3.219057	0.307497
H	-1.901531	0.946127	2.483485
H	3.211230	-0.507823	-3.171346
H	2.574805	-2.145997	-3.426032
H	1.607452	-0.932540	-2.556427
H	-6.759720	0.061029	-0.869027
H	-7.627426	-0.759038	0.443699
H	-6.410749	0.475606	0.822922
H	3.676037	0.122910	4.269572
H	5.287367	-0.514376	4.651569
H	5.126477	0.953721	3.667382
H	0.553424	-3.486144	-0.388693
H	0.049429	-2.406603	-1.704418
H	0.382434	-1.741895	-0.085246

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	1.374030
O1	C20	1.346568
O2	C21	1.344389
O2	C15	1.368550
O3	C19	1.325661
O3	H37	0.970485
O4	C22	1.324696
O4	C28	1.426566
O5	C23	1.321046
O5	C29	1.424368
O6	C30	1.424247
O6	C24	1.322265
O7	C31	1.426083
O7	C25	1.320789
O8	C19	1.204346
N9	C20	1.310165
N9	C22	1.325076
N10	C23	1.326379
N10	C21	1.313359
N11	C20	1.313063
N11	C24	1.325881
N12	C25	1.329120
N12	C21	1.311033
C13	C19	1.487028
C13	C15	1.398127
C13	C14	1.394128
C14	C16	1.381277
C15	C17	1.382993
C16	H32	1.081317
C16	C18	1.383685
C17	H33	1.081836
C17	C18	1.385411
C18	H34	1.081368
C22	C26	1.386292
C23	C27	1.389601
C24	C26	1.391602
C25	C27	1.386772
C26	H35	1.080121
C27	H36	1.079975
C28	H38	1.091042
C28	H40	1.089022
C28	H39	1.087134
C29	H41	1.089994
C29	H42	1.087054
C29	H43	1.089861
C30	H46	1.090197
C30	H44	1.090296
C30	H45	1.087198
C31	H49	1.088575
C31	H48	1.090212
C31	H47	1.086831

Solvation input


CPCM Dielectric	-0.03639096Eh
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	-1555.84754301	Eh
Nuclear Repulsion	3271.80400305	Eh
Electronic Energy	-4827.65154605	Eh
One Electron Energy	-8635.06557334	Eh
Two Electron Energy	3807.41402729	Eh
Potential Energy	-3105.59071331	Eh
Kinetic Energy	1549.74317030	Eh
Virial Ratio	2.00393896
Dispersion correction	-0.028073504	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.66855	-2.00615	-0.33760
y	-6.13064	6.14802	0.01738
z	-3.04672	2.08467	-0.96205
μ [Debye]			2.59191

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1555.84754301	Eh
Final Single Point Energy	-1555.87561651
CPCM Dielectric	-0.03639096	Eh
Nuclear Repulsion	3271.80400305	Eh
Dispersion correction	-0.028073504	Eh

Report data

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