cinosulfuron_CONF70_octanol

Title:	cinosulfuron_CONF70_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426750
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H19N5O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
cinosulfuron_CONF70_octanol
S	-2.234249	-1.612342	0.177760
O	-1.632354	0.801145	-1.320435
O	-2.794899	-2.495587	1.178024
O	-2.058548	-2.097041	-1.177413
O	0.809445	2.341801	-0.511797
O	-1.235809	-0.327452	2.675913
O	2.827900	-1.484123	-1.969567
O	5.308964	0.383464	1.280201
N	-0.696516	-1.167977	0.635657
N	0.915589	-0.205283	2.002138
N	3.142485	0.100773	1.645071
N	1.816297	-0.881545	-0.028240
N	4.112656	-0.570214	-0.401687
C	-3.157347	-0.113508	0.188229
C	-2.752957	0.964717	-0.612104
C	-4.303069	-0.047880	0.968164
C	-3.537566	2.116217	-0.604716
C	-1.066414	1.899710	-2.027375
C	-5.077605	1.098108	0.957277
C	-4.686949	2.169728	0.168484
C	-0.338704	2.873961	-1.122095
C	-0.411595	-0.558226	1.821601
C	1.991228	-0.338007	1.173405
C	1.932188	2.302841	-1.355995
C	2.906568	-0.971384	-0.767311
C	4.164946	-0.048119	0.810993
C	1.561989	-1.955164	-2.436153
C	6.471499	0.289869	0.456819
H	-4.589790	-0.888648	1.583942
H	-3.271588	2.979057	-1.198329
H	0.053978	-1.233041	-0.062574
H	-1.825350	2.427936	-2.610834
H	-0.385069	1.448148	-2.749133
H	-5.971934	1.153753	1.561621
H	-5.281698	3.073455	0.152468
H	-0.094602	3.759661	-1.725059
H	-0.992885	3.215737	-0.315909
H	1.111773	0.230998	2.894158
H	2.108312	3.267587	-1.847180
H	2.807552	2.087417	-0.744147
H	1.863239	1.541184	-2.140978
H	0.827342	-1.151090	-2.489815
H	1.181588	-2.763247	-1.811478
H	1.742367	-2.335020	-3.437626
H	6.703183	-0.744959	0.207053
H	7.281227	0.708149	1.048140
H	6.358683	0.867033	-0.460520

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C14	1.760319
S1	N9	1.664858
S1	O4	1.449930
S1	O3	1.447404
O2	C18	1.423691
O2	C15	1.335754
O5	C24	1.405254
O5	C21	1.404957
O6	C22	1.209312
O7	C27	1.429025
O7	C25	1.309393
O8	C28	1.427657
O8	C26	1.309655
N9	C22	1.363613
N9	H31	1.027132
N10	C22	1.385128
N10	C23	1.364336
N10	H38	1.012190
N11	C26	1.327886
N11	C23	1.319238
N12	C23	1.330408
N12	C25	1.320223
N13	C25	1.322598
N13	C26	1.321329
C14	C15	1.402367
C14	C16	1.387546
C15	C17	1.393420
C16	C19	1.383226
C16	H29	1.080871
C17	C20	1.386284
C17	H30	1.080562
C18	C21	1.516001
C18	H32	1.093358
C18	H33	1.090447
C19	C20	1.386786
C19	H34	1.080811
C20	H35	1.081991
C21	H36	1.098916
C21	H37	1.093023
C24	H39	1.096821
C24	H41	1.095935
C24	H40	1.089508
C27	H42	1.090468
C27	H43	1.089918
C27	H44	1.086174
C28	H47	1.089659
C28	H45	1.089463
C28	H46	1.086406

Solvation input


CPCM Dielectric	-0.04875524Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1781.75051503	Eh
Nuclear Repulsion	3142.99995297	Eh
Electronic Energy	-4924.75046800	Eh
One Electron Energy	-8693.06122509	Eh
Two Electron Energy	3768.31075709	Eh
Potential Energy	-3557.05671420	Eh
Kinetic Energy	1775.30619917	Eh
Virial Ratio	2.00362997
Dispersion correction	-0.029029990	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.64109	-7.05623	1.58486
y	16.62072	-13.53393	3.08679
z	-14.08983	11.64461	-2.44522
μ [Debye]			10.78968

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.75051503	Eh
Final Single Point Energy	-1781.77954502
CPCM Dielectric	-0.04875524	Eh
Nuclear Repulsion	3142.99995297	Eh
Dispersion correction	-0.029029990	Eh

Report data

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