foramsulfuron_CONF157_octanol

Title:	foramsulfuron_CONF157_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428076
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H20N6O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
foramsulfuron_CONF157_octanol
S	-0.971276	1.272601	-1.357000
O	-1.529495	1.241430	-2.690659
O	-0.504965	2.526325	-0.796292
O	0.238633	0.854374	1.827230
O	-0.647738	-1.561881	-2.149234
O	-6.354983	-2.326960	1.241975
O	5.692828	-2.921464	-0.170570
O	4.217729	1.429774	0.487826
N	0.360883	0.282678	-1.286253
N	-1.039239	2.671910	2.273426
N	-5.113691	-1.541097	-0.516901
N	1.488976	-1.738790	-1.452497
N	3.587362	-2.327006	-0.816915
N	2.838674	-0.116361	-0.475999
C	-2.132474	0.541975	-0.235028
C	-1.999709	0.751641	1.134927
C	-3.168848	-0.202856	-0.763442
C	-4.106293	-0.791790	0.084203
C	-2.946053	0.165955	1.962270
C	-0.825326	1.455017	1.754777
C	-3.985704	-0.599945	1.459957
C	-2.175201	3.499194	1.927230
C	0.067820	3.374156	2.887102
C	0.328813	-1.032654	-1.664782
C	2.688213	-1.363036	-0.887782
C	-6.123931	-2.235589	0.054576
C	4.751703	-2.001088	-0.275597
C	4.012839	0.197611	0.063199
C	5.037778	-0.724830	0.194935
C	5.419797	-4.239569	-0.637471
C	3.156248	2.378204	0.393752
H	-3.257615	-0.333204	-1.833894
H	-2.877398	0.306036	3.033446
H	-4.690199	-1.036265	2.148667
H	-5.083261	-1.589701	-1.525268
H	-2.565703	3.986734	2.820660
H	-2.979727	2.916516	1.488209
H	-1.888424	4.273146	1.211591
H	-0.321000	4.083048	3.616936
H	0.729894	2.684923	3.403750
H	0.648756	3.931544	2.146812
H	1.441407	-2.707010	-1.741489
H	-6.737439	-2.732117	-0.708886
H	5.990856	-0.470266	0.635149
H	4.581540	-4.691325	-0.106790
H	6.320551	-4.813891	-0.436893
H	5.216370	-4.255046	-1.708438
H	2.287994	2.058632	0.969144
H	2.870109	2.562278	-0.642717
H	3.547672	3.299339	0.818158
H	1.199459	0.620379	-0.793201

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	C15	1.772291
S1	N9	1.661204
S1	O3	1.450401
S1	O2	1.446107
O4	C20	1.223940
O5	C24	1.211787
O6	C26	1.213116
O7	C30	1.424761
O7	C27	1.320545
O8	C31	1.426573
O8	C28	1.319285
N9	C24	1.369091
N9	H51	1.029734
N10	C23	1.447525
N10	C22	1.447294
N10	C20	1.339994
N11	C18	1.391991
N11	C26	1.352586
N11	H35	1.009996
N12	C25	1.377775
N12	C24	1.374653
N12	H42	1.011548
N13	C27	1.324741
N13	C25	1.320125
N14	C28	1.329653
N14	C25	1.321515
C15	C16	1.392251
C15	C17	1.381327
C16	C20	1.502707
C16	C19	1.386756
C17	C18	1.394327
C17	H32	1.082006
C18	C21	1.394290
C19	C21	1.385567
C19	H33	1.082476
C21	H34	1.077502
C22	H38	1.092420
C22	H36	1.090140
C22	H37	1.086055
C23	H41	1.093708
C23	H39	1.089205
C23	H40	1.086420
C26	H43	1.098092
C27	C29	1.389991
C28	C29	1.385190
C29	H44	1.080254
C30	H47	1.090226
C30	H45	1.090129
C30	H46	1.086938
C31	H49	1.090883
C31	H48	1.089526
C31	H50	1.087117

Solvation input


CPCM Dielectric	-0.05221648Eh
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	-1913.37659208	Eh
Nuclear Repulsion	3494.09136987	Eh
Electronic Energy	-5407.46796195	Eh
One Electron Energy	-9571.32721602	Eh
Two Electron Energy	4163.85925407	Eh
Potential Energy	-3819.77295919	Eh
Kinetic Energy	1906.39636711	Eh
Virial Ratio	2.00366148
Dispersion correction	-0.030467457	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.34813	-3.87970	0.46843
y	8.02626	-7.77517	0.25109
z	12.37084	-11.78159	0.58925
μ [Debye]			2.01700

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1913.37659208	Eh
Final Single Point Energy	-1913.40705954
CPCM Dielectric	-0.05221648	Eh
Nuclear Repulsion	3494.09136987	Eh
Dispersion correction	-0.030467457	Eh

Report data

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