cinosulfuron_CONF92_octanol

Title:	cinosulfuron_CONF92_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426740
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_CONF92_octanol
S	-2.251872	-1.386982	-0.019242
O	-1.445434	1.230415	0.983889
O	-2.002939	-1.644700	1.385031
O	-2.920172	-2.394786	-0.815723
O	0.187232	1.760367	3.588669
O	-1.409571	-0.504533	-2.719526
O	3.157570	-1.627361	1.484341
O	5.188249	0.469444	-1.926474
N	-0.726344	-1.114486	-0.644694
N	0.784007	-0.320633	-2.228689
N	3.016407	0.067860	-2.087404
N	1.899853	-0.967417	-0.293504
N	4.215545	-0.587566	-0.164222
C	-3.097795	0.141007	-0.250683
C	-2.584001	1.325141	0.297689
C	-4.275083	0.139174	-0.984352
C	-3.276273	2.512710	0.072870
C	-0.783500	2.414197	1.417477
C	-4.966212	1.321665	-1.179560
C	-4.456876	2.499353	-0.653416
C	0.431623	2.032229	2.234714
C	-0.521689	-0.652279	-1.911662
C	1.936921	-0.412239	-1.502587
C	-0.581499	0.611571	3.857142
C	3.072892	-1.048573	0.313491
C	4.121632	-0.035236	-1.359562
C	2.002003	-2.256330	2.035322
C	6.431220	0.421269	-1.225626
H	-4.649964	-0.780999	-1.409288
H	-2.907762	3.452502	0.459315
H	0.075619	-1.185919	-0.011582
H	-1.449697	3.044575	2.014092
H	-0.461874	2.991279	0.544641
H	-5.885632	1.323026	-1.747382
H	-4.981995	3.432171	-0.810999
H	0.953361	1.199188	1.740819
H	1.113489	2.884396	2.218807
H	0.895481	0.069403	-3.156357
H	-0.505576	0.414975	4.926690
H	-1.640120	0.734381	3.611620
H	-0.212997	-0.271853	3.325230
H	2.325503	-2.693126	2.975448
H	1.624623	-3.043166	1.382684
H	1.208757	-1.536588	2.238151
H	6.743851	-0.605006	-1.036326
H	6.379565	0.964280	-0.282674
H	7.152486	0.903096	-1.879630

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	1.761789
S1	N9	1.671131
S1	O3	1.449265
S1	O4	1.447990
O2	C18	1.423901
O2	C15	1.332733
O5	C24	1.408104
O5	C21	1.402437
O6	C22	1.209466
O7	C27	1.426365
O7	C25	1.308838
O8	C28	1.427755
O8	C26	1.309108
N9	C22	1.364085
N9	H31	1.024245
N10	C22	1.383957
N10	C23	1.365586
N10	H38	1.012483
N11	C26	1.327368
N11	C23	1.318255
N12	C23	1.330969
N12	C25	1.323272
N13	C25	1.321512
N13	C26	1.320123
C14	C15	1.402451
C14	C16	1.387184
C15	C17	1.392876
C16	C19	1.383492
C16	H29	1.080659
C17	C20	1.386179
C17	H30	1.080902
C18	C21	1.513374
C18	H33	1.094673
C18	H32	1.094141
C19	C20	1.386795
C19	H34	1.080628
C20	H35	1.082004
C21	H36	1.100046
C21	H37	1.091505
C24	H41	1.095063
C24	H40	1.093637
C24	H39	1.090113
C27	H44	1.090141
C27	H43	1.089708
C27	H42	1.085947
C28	H45	1.089409
C28	H46	1.089352
C28	H47	1.086326

Solvation input


CPCM Dielectric	-0.04652653Eh
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	-1781.75101986	Eh
Nuclear Repulsion	3088.30177139	Eh
Electronic Energy	-4870.05279126	Eh
One Electron Energy	-8582.74912784	Eh
Two Electron Energy	3712.69633659	Eh
Potential Energy	-3557.05927352	Eh
Kinetic Energy	1775.30825366	Eh
Virial Ratio	2.00362910
Dispersion correction	-0.027110047	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.72941	-4.03518	1.69423
y	10.97786	-8.64957	2.32829
z	14.84866	-14.31073	0.53793
μ [Debye]			7.44564

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.75101986	Eh
Final Single Point Energy	-1781.77812991
CPCM Dielectric	-0.04652653	Eh
Nuclear Repulsion	3088.30177139	Eh
Dispersion correction	-0.027110047	Eh

Report data

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