bispyribac-Na_CONF12_octanol

Title:	bispyribac-Na_CONF12_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/430727
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_CONF12_octanol
O	2.051718	1.637451	1.055467
O	-2.516952	1.794417	-0.406753
O	0.227008	-0.311102	1.583624
O	4.906217	-1.626887	2.307993
O	-1.601681	-2.614051	-1.156835
O	3.313571	-1.445296	-2.053918
O	-5.851683	-1.197519	0.068267
O	-1.583255	0.867777	2.129536
N	3.479639	0.045198	1.684784
N	-2.018903	-0.393104	-0.822772
N	2.678504	0.132214	-0.532907
N	-4.172653	0.330033	-0.184166
C	-0.221966	1.630416	0.344423
C	1.085784	2.078637	0.182185
C	-1.196097	2.138870	-0.518944
C	1.420471	3.017761	-0.776221
C	-0.874067	3.056950	-1.499785
C	0.433340	3.506054	-1.613035
C	-0.606992	0.701378	1.441645
C	2.764337	0.551091	0.705688
C	-2.905333	0.509345	-0.477715
C	4.166438	-1.046901	1.378283
C	-2.447768	-1.650039	-0.837840
C	3.370336	-0.961178	-0.823316
C	-4.589595	-0.929226	-0.215219
C	4.146216	-1.625635	0.113926
C	-3.755217	-1.995357	-0.531696
C	4.933266	-1.061784	3.614592
C	-0.273897	-2.259081	-1.536845
C	2.663388	-0.672282	-3.059045
C	-6.722931	-0.122386	0.406699
H	2.442437	3.362047	-0.861099
H	-1.646627	3.426100	-2.161313
H	0.683553	4.236502	-2.370370
H	4.705741	-2.519062	-0.122415
H	-4.102917	-3.018422	-0.541178
H	-0.043420	-0.865429	2.332640
H	5.589449	-1.702912	4.197708
H	5.334641	-0.048191	3.610031
H	3.943695	-1.051969	4.072255
H	0.231639	-1.691342	-0.756851
H	0.246999	-3.199381	-1.699611
H	-0.272823	-1.683682	-2.463138
H	1.644953	-0.401956	-2.785013
H	3.218432	0.242555	-3.272666
H	2.647994	-1.296613	-3.948560
H	-6.386134	0.405740	1.299093
H	-6.825022	0.589486	-0.412949
H	-7.688918	-0.579702	0.604887

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	1.345492
O1	C14	1.374880
O2	C21	1.344353
O2	C15	1.369632
O3	H37	0.970276
O3	C19	1.319405
O4	C28	1.423824
O4	C22	1.322126
O5	C29	1.425981
O5	C23	1.321719
O6	C24	1.323621
O6	C30	1.424980
O7	C31	1.424612
O7	C25	1.321065
O8	C19	1.205808
N9	C20	1.313855
N9	C22	1.326015
N10	C23	1.328171
N10	C21	1.311197
N11	C20	1.310322
N11	C24	1.326075
N12	C21	1.313173
N12	C25	1.326853
C13	C19	1.488373
C13	C15	1.397447
C13	C14	1.391917
C14	C16	1.382936
C15	C17	1.381529
C16	H32	1.081735
C16	C18	1.383154
C17	H33	1.082007
C17	C18	1.387023
C18	H34	1.081535
C22	C26	1.390662
C23	C27	1.386503
C24	C26	1.386332
C25	C27	1.390316
C26	H35	1.080341
C27	H36	1.080577
C28	H38	1.087035
C28	H40	1.090322
C28	H39	1.090180
C29	H41	1.089167
C29	H43	1.090460
C29	H42	1.087193
C30	H44	1.088751
C30	H46	1.086859
C30	H45	1.091162
C31	H47	1.090283
C31	H48	1.090416
C31	H49	1.086990

Solvation input


CPCM Dielectric	-0.03871860Eh
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	-1555.84818185	Eh
Nuclear Repulsion	3253.22786778	Eh
Electronic Energy	-4809.07604963	Eh
One Electron Energy	-8597.31372261	Eh
Two Electron Energy	3788.23767298	Eh
Potential Energy	-3105.58702507	Eh
Kinetic Energy	1549.73884322	Eh
Virial Ratio	2.00394217
Dispersion correction	-0.027545918	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.35513	-2.18766	1.16747
y	-5.79231	5.22928	-0.56303
z	-5.24253	3.97014	-1.27239
μ [Debye]			4.61667

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1555.84818185	Eh
Final Single Point Energy	-1555.87572777
CPCM Dielectric	-0.0387186	Eh
Nuclear Repulsion	3253.22786778	Eh
Dispersion correction	-0.027545918	Eh

Report data

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