cinosulfuron_CONF112_octanol

Title:	cinosulfuron_CONF112_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426817
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_CONF112_octanol
S	-2.052396	-0.856473	0.999140
O	-0.777862	1.625313	0.204013
O	-1.584504	-0.319432	2.261166
O	-2.958592	-1.986193	1.008874
O	-2.049881	3.404378	2.076300
O	-1.670976	-1.990636	-1.699858
O	5.063289	-1.735272	-2.405742
O	3.407822	-0.483208	1.574728
N	-0.648461	-1.290290	0.202269
N	0.580394	-1.888783	-1.682894
N	1.994108	-1.155483	0.006327
N	2.813704	-1.834369	-2.092945
N	4.307088	-1.107656	-0.419737
C	-2.759148	0.408684	-0.001725
C	-2.045234	1.589488	-0.228695
C	-4.041269	0.226514	-0.506091
C	-2.655917	2.599781	-0.967306
C	-0.209786	2.836013	0.693423
C	-4.638001	1.240380	-1.230653
C	-3.938598	2.420704	-1.454239
C	-0.675137	3.125165	2.097852
C	-0.659210	-1.738825	-1.085845
C	1.834889	-1.611055	-1.222489
C	-2.684535	3.203052	3.312795
C	4.019088	-1.561746	-1.634874
C	3.259036	-0.924667	0.351863
C	4.867747	-2.212927	-3.736750
C	4.726797	-0.218390	2.053290
H	-4.571547	-0.698707	-0.330078
H	-2.134921	3.523659	-1.176829
H	0.249386	-1.018432	0.620330
H	-0.408162	3.677138	0.024485
H	0.867799	2.673365	0.697675
H	-5.636440	1.109603	-1.623788
H	-4.396057	3.216304	-2.027738
H	-0.450467	2.262282	2.736952
H	-0.096208	3.974869	2.488126
H	0.539398	-2.233669	-2.633496
H	-3.739463	3.448798	3.189693
H	-2.611337	2.161412	3.645259
H	-2.276478	3.843638	4.104070
H	4.413793	-3.203389	-3.743457
H	5.860502	-2.269103	-4.174475
H	4.253536	-1.528355	-4.320845
H	5.342307	-1.117323	2.045010
H	4.601430	0.123351	3.076866
H	5.215230	0.560558	1.468754

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	1.761207
S1	N9	1.671596
S1	O3	1.449153
S1	O4	1.448293
O2	C18	1.424088
O2	C15	1.339683
O5	C24	1.404364
O5	C21	1.402977
O6	C22	1.209996
O7	C27	1.427576
O7	C25	1.309467
O8	C28	1.427881
O8	C26	1.308595
N9	C22	1.364015
N9	H31	1.027040
N10	C22	1.384042
N10	C23	1.364868
N10	H38	1.012063
N11	C26	1.331433
N11	C23	1.320184
N12	C23	1.328774
N12	C25	1.317992
N13	C25	1.328796
N13	C26	1.314254
C14	C15	1.398387
C14	C16	1.389750
C15	C17	1.392542
C16	C19	1.381667
C16	H29	1.080837
C17	C20	1.383634
C17	H30	1.081151
C18	C21	1.507508
C18	H32	1.092851
C18	H33	1.089799
C19	C20	1.390079
C19	H34	1.080989
C20	H35	1.082196
C21	H37	1.099759
C21	H36	1.097038
C24	H41	1.096803
C24	H40	1.095858
C24	H39	1.090146
C27	H42	1.089557
C27	H44	1.089523
C27	H43	1.086426
C28	H47	1.089499
C28	H45	1.089496
C28	H46	1.086375

Solvation input


CPCM Dielectric	-0.04613080Eh
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	-1781.75193295	Eh
Nuclear Repulsion	3044.81588256	Eh
Electronic Energy	-4826.56781551	Eh
One Electron Energy	-8497.88101090	Eh
Two Electron Energy	3671.31319539	Eh
Potential Energy	-3557.06430661	Eh
Kinetic Energy	1775.31237366	Eh
Virial Ratio	2.00362728
Dispersion correction	-0.024665532	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.26368	-2.19514	3.06854
y	18.26991	-15.98760	2.28231
z	4.42285	-5.73863	-1.31578
μ [Debye]			10.27974

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.75193295	Eh
Final Single Point Energy	-1781.77659849
CPCM Dielectric	-0.0461308	Eh
Nuclear Repulsion	3044.81588256	Eh
Dispersion correction	-0.024665532	Eh

Report data

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