cinosulfuron_CONF305_octanol

Title:	cinosulfuron_CONF305_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426777
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_CONF305_octanol
S	-2.266850	-1.567383	-0.075803
O	-1.529630	1.032680	1.006392
O	-2.002974	-1.858513	1.319790
O	-2.907357	-2.570205	-0.900602
O	1.018468	2.835948	2.826377
O	-1.427407	-0.607558	-2.768576
O	3.012189	-1.596060	1.575031
O	5.200637	0.172849	-1.927187
N	-0.755644	-1.227403	-0.690915
N	0.763124	-0.419424	-2.252901
N	3.011656	-0.114823	-2.095821
N	1.825662	-1.000794	-0.269659
N	4.153699	-0.732194	-0.123436
C	-3.165712	-0.063026	-0.244375
C	-2.692649	1.111210	0.358309
C	-4.359008	-0.078529	-0.951388
C	-3.444968	2.274581	0.223387
C	-0.977634	2.198639	1.600205
C	-5.107105	1.080222	-1.063305
C	-4.641342	2.247441	-0.477215
C	0.329353	1.761991	2.245939
C	-0.546991	-0.754138	-1.952488
C	1.903258	-0.516744	-1.506906
C	0.473055	3.291021	4.043833
C	2.981809	-1.099256	0.364701
C	4.101897	-0.240369	-1.347988
C	1.798900	-2.068584	2.162371
C	6.434297	0.082493	-1.214184
H	-4.704121	-0.991209	-1.416352
H	-3.112917	3.205665	0.661164
H	0.046622	-1.278659	-0.052935
H	-1.671703	2.606689	2.341317
H	-0.786440	2.965242	0.842679
H	-6.039314	1.071143	-1.610203
H	-5.214121	3.161174	-0.565187
H	0.127724	0.972410	2.983283
H	0.984841	1.345944	1.476931
H	0.893796	-0.057928	-3.189628
H	1.183673	3.992367	4.480789
H	-0.479658	3.816367	3.919568
H	0.320056	2.471748	4.756008
H	2.080881	-2.472445	3.130342
H	1.344794	-2.857978	1.564069
H	1.084108	-1.259254	2.314038
H	7.187032	0.490257	-1.883009
H	6.683284	-0.951235	-0.976468
H	6.410148	0.669573	-0.296690

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	1.760528
S1	N9	1.666641
S1	O3	1.449851
S1	O4	1.447824
O2	C18	1.420132
O2	C15	1.333714
O5	C24	1.409527
O5	C21	1.401846
O6	C22	1.209387
O7	C27	1.428397
O7	C25	1.308677
O8	C28	1.427745
O8	C26	1.308988
N9	C22	1.363482
N9	H31	1.026293
N10	C22	1.385165
N10	C23	1.365974
N10	H38	1.012528
N11	C26	1.328022
N11	C23	1.317918
N12	C23	1.330829
N12	C25	1.322416
N13	C25	1.321491
N13	C26	1.320645
C14	C15	1.402087
C14	C16	1.387106
C15	C17	1.391984
C16	C19	1.383791
C16	H29	1.080870
C17	C20	1.386683
C17	H30	1.081122
C18	C21	1.521791
C18	H33	1.094569
C18	H32	1.094296
C19	C20	1.386664
C19	H34	1.080830
C20	H35	1.081999
C21	H36	1.098985
C21	H37	1.092764
C24	H41	1.096271
C24	H40	1.095031
C24	H39	1.089860
C27	H44	1.090388
C27	H43	1.089642
C27	H42	1.086087
C28	H46	1.089540
C28	H47	1.089514
C28	H45	1.086374

Solvation input


CPCM Dielectric	-0.04753359Eh
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	-1781.75212924	Eh
Nuclear Repulsion	3053.08084784	Eh
Electronic Energy	-4834.83297709	Eh
One Electron Energy	-8512.51971256	Eh
Two Electron Energy	3677.68673547	Eh
Potential Energy	-3557.05138010	Eh
Kinetic Energy	1775.29925085	Eh
Virial Ratio	2.00363481
Dispersion correction	-0.025533136	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.14514	-4.92518	1.21996
y	16.39755	-13.86150	2.53606
z	17.97174	-16.37172	1.60002
μ [Debye]			8.22851

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.75212924	Eh
Final Single Point Energy	-1781.77766238
CPCM Dielectric	-0.04753359	Eh
Nuclear Repulsion	3053.08084784	Eh
Dispersion correction	-0.025533136	Eh

Report data

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