cinosulfuron_CONF167_octanol

Title:	cinosulfuron_CONF167_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426800
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_CONF167_octanol
S	-1.964951	-0.016874	-1.922526
O	-0.962046	1.299887	0.466179
O	-2.795799	-0.869511	-2.746574
O	-1.314144	1.130668	-2.522369
O	0.735681	3.953538	0.517572
O	-1.986423	-2.518548	-0.335023
O	4.368787	-2.596114	2.012828
O	3.323023	0.664051	-0.892545
N	-0.701620	-0.913533	-1.302244
N	0.203909	-2.442862	0.199090
N	1.776838	-0.838412	-0.385511
N	2.275068	-2.569357	1.127758
N	3.916812	-0.966456	0.581165
C	-2.906300	0.478672	-0.516518
C	-2.286782	1.162543	0.541099
C	-4.270595	0.228405	-0.513635
C	-3.083396	1.606370	1.594240
C	-0.229361	1.919824	1.517960
C	-5.049666	0.673460	0.539939
C	-4.448264	1.362108	1.582318
C	-0.196135	3.435330	1.429193
C	-0.910915	-1.985022	-0.482078
C	1.460662	-1.918575	0.304510
C	0.461741	3.694822	-0.840814
C	3.481246	-2.045212	1.223831
C	3.024342	-0.407879	-0.205667
C	4.000669	-3.750623	2.767840
C	4.636110	1.212310	-0.775574
H	-4.726414	-0.312279	-1.331142
H	-2.659224	2.144075	2.430345
H	0.222729	-0.462920	-1.274582
H	0.782525	1.520998	1.437487
H	-0.615684	1.607391	2.491882
H	-6.113580	0.483439	0.544872
H	-5.047089	1.717801	2.410314
H	-1.203671	3.828333	1.229436
H	0.100507	3.810002	2.411822
H	0.032261	-3.261765	0.768534
H	1.079280	4.372841	-1.430978
H	0.711011	2.671966	-1.136524
H	-0.587047	3.881760	-1.096303
H	4.882256	-4.013436	3.345736
H	3.732001	-4.584063	2.119475
H	3.174680	-3.537253	3.445581
H	4.846096	1.530507	0.245047
H	4.649755	2.076842	-1.433233
H	5.395759	0.500719	-1.097466

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	1.763112
S1	N9	1.668758
S1	O4	1.449212
S1	O3	1.447879
O2	C18	1.423865
O2	C15	1.333942
O5	C24	1.409677
O5	C21	1.402809
O6	C22	1.209542
O7	C27	1.427741
O7	C25	1.309098
O8	C28	1.427749
O8	C26	1.307687
N9	C22	1.365491
N9	H31	1.028707
N10	C22	1.384355
N10	C23	1.365803
N10	H38	1.012093
N11	C26	1.331904
N11	C23	1.320170
N12	C23	1.328349
N12	C25	1.318645
N13	C25	1.329079
N13	C26	1.314388
C14	C15	1.403580
C14	C16	1.387063
C15	C17	1.393084
C16	C19	1.383851
C16	H29	1.080938
C17	C20	1.386604
C17	H30	1.080796
C18	C21	1.518467
C18	H33	1.093336
C18	H32	1.090620
C19	C20	1.386533
C19	H34	1.080761
C20	H35	1.081983
C21	H36	1.099765
C21	H37	1.092673
C24	H41	1.095526
C24	H40	1.093533
C24	H39	1.090577
C27	H43	1.089579
C27	H44	1.089549
C27	H42	1.086384
C28	H47	1.089515
C28	H45	1.089500
C28	H46	1.086332

Solvation input


CPCM Dielectric	-0.04836382Eh
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	-1781.75146216	Eh
Nuclear Repulsion	3089.65413754	Eh
Electronic Energy	-4871.40559970	Eh
One Electron Energy	-8586.24504745	Eh
Two Electron Energy	3714.83944775	Eh
Potential Energy	-3557.05124304	Eh
Kinetic Energy	1775.29978089	Eh
Virial Ratio	2.00363414
Dispersion correction	-0.026503857	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.39494	-6.58128	1.81366
y	13.50327	-13.36078	0.14249
z	13.31309	-9.50807	3.80502
μ [Debye]			10.72019

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.75146216	Eh
Final Single Point Energy	-1781.77796601
CPCM Dielectric	-0.04836382	Eh
Nuclear Repulsion	3089.65413754	Eh
Dispersion correction	-0.026503857	Eh

Report data

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