foramsulfuron_CONF166_octanol

Title:	foramsulfuron_CONF166_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428067
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_CONF166_octanol
S	-1.014556	1.342810	-1.434834
O	-1.656358	1.361128	-2.731279
O	-0.543983	2.580028	-0.840126
O	0.455396	0.645810	1.587863
O	-0.683199	-1.476159	-2.294124
O	-6.244167	-2.380084	1.299985
O	5.436611	-2.894541	0.243851
O	4.155096	1.566240	0.310874
N	0.344000	0.388864	-1.498340
N	-0.760940	2.407886	2.330449
N	-5.132674	-1.467650	-0.484333
N	1.445035	-1.652662	-1.566551
N	3.444021	-2.272958	-0.677977
N	2.797670	-0.005952	-0.640031
C	-2.086526	0.529160	-0.280578
C	-1.836505	0.619519	1.086451
C	-3.178792	-0.152791	-0.780128
C	-4.057599	-0.796398	0.090441
C	-2.721477	-0.026335	1.936915
C	-0.604179	1.252211	1.670370
C	-3.816298	-0.730315	1.461912
C	-1.919224	3.263407	2.191270
C	0.385282	3.034506	2.952826
C	0.296514	-0.941344	-1.823592
C	2.612097	-1.280562	-0.933494
C	-6.114138	-2.183738	0.109944
C	4.565906	-1.947042	-0.052762
C	3.924907	0.306988	-0.010034
C	4.876188	-0.644014	0.319504
C	5.127416	-4.243271	-0.096694
C	3.171659	2.549997	-0.002449
H	-3.357743	-0.191540	-1.846598
H	-2.559801	0.017127	3.006373
H	-4.469303	-1.214837	2.168881
H	-5.190400	-1.426589	-1.491828
H	-1.681525	4.137825	1.581449
H	-2.247650	3.610114	3.171300
H	-2.751232	2.745699	1.724223
H	0.067558	3.540586	3.864440
H	1.138393	2.297640	3.215852
H	0.837901	3.779238	2.292513
H	1.379571	-2.635876	-1.795005
H	-6.811970	-2.585200	-0.636828
H	5.792736	-0.391598	0.832617
H	5.969458	-4.834105	0.254399
H	5.021855	-4.374518	-1.173648
H	4.218173	-4.586155	0.397483
H	2.990911	2.616431	-1.075987
H	3.580942	3.495398	0.344461
H	2.235612	2.354733	0.520342
H	1.193520	0.724247	-1.020504

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	1.772979
S1	N9	1.661241
S1	O3	1.451146
S1	O2	1.446726
O4	C20	1.223613
O5	C24	1.211307
O6	C26	1.213119
O7	C30	1.425007
O7	C27	1.320553
O8	C31	1.425867
O8	C28	1.319729
N9	C24	1.370218
N9	H51	1.030773
N10	C23	1.447007
N10	C22	1.446689
N10	C20	1.340098
N11	C18	1.391665
N11	C26	1.352486
N11	H35	1.009982
N12	C25	1.378859
N12	C24	1.375189
N12	H42	1.011527
N13	C27	1.325044
N13	C25	1.319938
N14	C28	1.328718
N14	C25	1.321056
C15	C16	1.392639
C15	C17	1.381178
C16	C20	1.503292
C16	C19	1.386936
C17	C18	1.394425
C17	H32	1.082074
C18	C21	1.394104
C19	C21	1.385586
C19	H33	1.082483
C21	H34	1.077489
C22	H36	1.092240
C22	H37	1.090196
C22	H38	1.085538
C23	H41	1.093391
C23	H39	1.090003
C23	H40	1.085970
C26	H43	1.098094
C27	C29	1.390230
C28	C29	1.384896
C29	H44	1.080305
C30	H47	1.090185
C30	H46	1.090045
C30	H45	1.086916
C31	H48	1.090673
C31	H50	1.089781
C31	H49	1.087034

Solvation input


CPCM Dielectric	-0.05250521Eh
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	-1913.37544877	Eh
Nuclear Repulsion	3519.65212852	Eh
Electronic Energy	-5433.02757729	Eh
One Electron Energy	-9622.58974015	Eh
Two Electron Energy	4189.56216286	Eh
Potential Energy	-3819.77282243	Eh
Kinetic Energy	1906.39737366	Eh
Virial Ratio	2.00366035
Dispersion correction	-0.031044072	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.03864	-4.58179	0.45685
y	7.10129	-6.82465	0.27664
z	13.92686	-12.99046	0.93639
μ [Debye]			2.74005

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1913.37544877	Eh
Final Single Point Energy	-1913.40649284
CPCM Dielectric	-0.05250521	Eh
Nuclear Repulsion	3519.65212852	Eh
Dispersion correction	-0.031044072	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License