cinosulfuron_CONF43_octanol

Title:	cinosulfuron_CONF43_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426761
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_CONF43_octanol
S	-2.186454	-1.492721	-0.240648
O	-1.048566	0.975353	0.796843
O	-1.933346	-1.896162	1.129313
O	-2.953235	-2.365615	-1.103628
O	-0.188412	1.393361	3.647774
O	-1.303260	-0.543859	-2.921728
O	2.985321	-1.223621	1.631721
O	5.275983	0.372665	-1.886959
N	-0.658413	-1.293758	-0.875930
N	0.880575	-0.396053	-2.368785
N	3.107304	-0.002172	-2.131784
N	1.873142	-0.838287	-0.313549
N	4.175377	-0.443812	-0.072977
C	-2.917476	0.110850	-0.291049
C	-2.261305	1.206377	0.290385
C	-4.164644	0.248091	-0.883407
C	-2.898556	2.444484	0.267109
C	-0.243899	2.039914	1.291813
C	-4.788935	1.482824	-0.894134
C	-4.149182	2.569910	-0.318099
C	-0.528482	2.404135	2.733664
C	-0.434991	-0.737435	-2.103208
C	1.989434	-0.417344	-1.570299
C	-1.218537	0.478977	3.949137
C	2.996357	-0.828945	0.384444
C	4.165318	-0.040347	-1.330069
C	1.750475	-1.636697	2.220552
C	6.476364	0.376115	-1.113998
H	-4.648085	-0.604911	-1.338539
H	-2.436283	3.321009	0.698540
H	0.126025	-1.304933	-0.212746
H	-0.330550	2.925692	0.656050
H	0.782511	1.683676	1.199666
H	-5.761642	1.593269	-1.352073
H	-4.625901	3.541236	-0.322367
H	0.097193	3.272886	2.959847
H	-1.570128	2.724982	2.866939
H	1.034416	-0.038745	-3.303458
H	-1.450680	-0.202750	3.127432
H	-0.886674	-0.117888	4.799346
H	-2.144025	0.990701	4.239317
H	1.038188	-0.812731	2.267069
H	1.999013	-1.944671	3.232138
H	1.313568	-2.481105	1.688151
H	6.745134	-0.628238	-0.788428
H	6.390225	1.027451	-0.244899
H	7.247599	0.759244	-1.776306

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	1.763058
S1	N9	1.666757
S1	O3	1.450387
S1	O4	1.447284
O2	C18	1.423297
O2	C15	1.334394
O5	C24	1.409991
O5	C21	1.404603
O6	C22	1.208858
O7	C27	1.429055
O7	C25	1.308278
O8	C28	1.427724
O8	C26	1.309306
N9	C22	1.365878
N9	H31	1.027269
N10	C22	1.384842
N10	C23	1.366602
N10	H38	1.012398
N11	C26	1.328005
N11	C23	1.318054
N12	C23	1.330465
N12	C25	1.322457
N13	C25	1.321987
N13	C26	1.320290
C14	C15	1.403141
C14	C16	1.387498
C15	C17	1.392674
C16	C19	1.383626
C16	H29	1.080959
C17	C20	1.386458
C17	H30	1.080798
C18	C21	1.514126
C18	H32	1.093758
C18	H33	1.090373
C19	C20	1.386671
C19	H34	1.080771
C20	H35	1.082014
C21	H37	1.098058
C21	H36	1.094238
C24	H41	1.096628
C24	H39	1.092630
C24	H40	1.090521
C27	H42	1.090154
C27	H44	1.089662
C27	H43	1.086244
C28	H46	1.089491
C28	H45	1.089476
C28	H47	1.086390

Solvation input


CPCM Dielectric	-0.04672493Eh
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	-1781.75131311	Eh
Nuclear Repulsion	3108.85085902	Eh
Electronic Energy	-4890.60217213	Eh
One Electron Energy	-8623.94076773	Eh
Two Electron Energy	3733.33859560	Eh
Potential Energy	-3557.05355400	Eh
Kinetic Energy	1775.30224089	Eh
Virial Ratio	2.00363266
Dispersion correction	-0.028164243	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.74747	-1.29836	1.44910
y	13.34625	-10.34428	3.00196
z	18.01511	-16.79157	1.22354
μ [Debye]			9.02562

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.75131311	Eh
Final Single Point Energy	-1781.77947735
CPCM Dielectric	-0.04672493	Eh
Nuclear Repulsion	3108.85085902	Eh
Dispersion correction	-0.028164243	Eh

Report data

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