sulfosulfuron_CONF232_octanol

Title:	sulfosulfuron_CONF232_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425763
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H18N6O7S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
sulfosulfuron_CONF232_octanol
S	-0.519528	-2.078306	1.525975
S	-1.290636	1.434380	0.941557
O	-0.437345	-3.453535	1.056229
O	0.652746	-1.219925	1.399569
O	-0.857840	1.221252	2.305891
O	-2.103473	2.586330	0.621357
O	-0.924340	1.406050	-1.950252
O	5.683987	-0.025007	-2.483074
O	4.127864	1.055511	1.752357
N	-3.242368	-0.002777	-0.436292
N	-2.720566	-2.131078	0.009810
N	0.112501	1.467105	0.062906
N	1.316686	1.136443	-1.896625
N	3.497554	0.566000	-2.195979
N	2.710911	1.103835	-0.039059
C	-2.129897	0.010130	0.380860
C	-1.854512	-1.325800	0.612841
C	-3.565563	-1.331233	-0.628309
C	-1.080444	-2.073076	3.221439
C	-3.966280	0.997802	-1.023279
C	-4.670873	-1.675056	-1.423308
C	-2.324343	-2.909291	3.436157
C	-5.034396	0.669996	-1.792045
C	-5.399744	-0.678701	-1.998643
C	0.099937	1.349951	-1.301652
C	2.562033	0.928091	-1.339378
C	4.703041	0.354662	-1.685763
C	3.924872	0.892441	0.459753
C	4.992298	0.508399	-0.334736
C	5.411971	-0.232557	-3.865525
C	3.033076	1.428008	2.587387
H	-0.228511	-2.459535	3.787973
H	-1.224848	-1.030349	3.503533
H	-3.661873	2.013665	-0.847133
H	-4.905466	-2.721692	-1.555542
H	-2.569666	-2.895457	4.497420
H	-2.172833	-3.946821	3.144274
H	-3.184967	-2.514524	2.897835
H	-5.600835	1.468669	-2.248069
H	-6.255476	-0.913744	-2.616022
H	1.273698	1.018269	-2.901180
H	5.978816	0.332774	0.069292
H	4.664723	-1.011783	-4.017085
H	6.353831	-0.552200	-4.304048
H	5.081290	0.683335	-4.355641
H	2.598974	2.381948	2.286183
H	3.448672	1.528553	3.586782
H	2.260146	0.659626	2.601207
H	1.009778	1.340792	0.555343

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	C19	1.785848
S1	C17	1.783889
S1	O4	1.458432
S1	O3	1.455565
S2	C16	1.745631
S2	N12	1.655866
S2	O5	1.447115
S2	O6	1.445760
O7	C25	1.213661
O8	C30	1.424163
O8	C27	1.319890
O9	C31	1.426391
O9	C28	1.318568
N10	C18	1.380623
N10	C16	1.380397
N10	C20	1.367392
N11	C17	1.327467
N11	C18	1.327015
N12	C25	1.369636
N12	H49	1.031288
N13	C26	1.380154
N13	C25	1.371152
N13	H41	1.012395
N14	C27	1.325965
N14	C26	1.319119
N15	C28	1.329362
N15	C26	1.320561
C16	C17	1.383604
C18	C21	1.404261
C19	C22	1.514148
C19	H32	1.093664
C19	H33	1.089821
C20	C23	1.356219
C20	H34	1.075020
C21	C24	1.361979
C21	H35	1.080725
C22	H36	1.089336
C22	H38	1.089176
C22	H37	1.088402
C23	C24	1.412496
C23	H39	1.080134
C24	H40	1.081055
C27	C29	1.390172
C28	C29	1.384955
C29	H42	1.080417
C30	H43	1.090203
C30	H45	1.090148
C30	H44	1.087002
C31	H46	1.090491
C31	H48	1.089965
C31	H47	1.087023

Solvation input


CPCM Dielectric	-0.04808397Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
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	-2272.21848894	Eh
Nuclear Repulsion	3820.91278082	Eh
Electronic Energy	-6093.13126976	Eh
One Electron Energy	-10720.54368577	Eh
Two Electron Energy	4627.41241601	Eh
Potential Energy	-4536.77522804	Eh
Kinetic Energy	2264.55673910	Eh
Virial Ratio	2.00338333
Dispersion correction	-0.030197823	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.73519	-3.59655	-0.86136
y	-5.82075	6.32434	0.50359
z	3.51993	-4.20264	-0.68271
μ [Debye]			3.07299

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.21848894	Eh
Final Single Point Energy	-2272.24868677
CPCM Dielectric	-0.04808397	Eh
Nuclear Repulsion	3820.91278082	Eh
Dispersion correction	-0.030197823	Eh

Report data

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