foramsulfuron_CONF165_octanol

Title:	foramsulfuron_CONF165_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428068
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_CONF165_octanol
S	-0.994780	1.315665	-1.420549
O	-1.612737	1.313421	-2.728202
O	-0.527590	2.562356	-0.844245
O	0.395053	0.752741	1.646604
O	-0.679230	-1.511117	-2.236191
O	-6.261608	-2.359837	1.306878
O	5.513497	-2.939496	0.115538
O	4.194362	1.504764	0.342778
N	0.356679	0.349615	-1.442284
N	-0.861541	2.510761	2.328226
N	-5.109243	-1.506266	-0.480424
N	1.454627	-1.693422	-1.529140
N	3.483861	-2.314617	-0.718118
N	2.815606	-0.056555	-0.595483
C	-2.092433	0.533556	-0.269028
C	-1.886885	0.685619	1.099535
C	-3.162534	-0.179840	-0.772386
C	-4.062650	-0.793890	0.097680
C	-2.797227	0.075811	1.949642
C	-0.674312	1.346165	1.692503
C	-3.870046	-0.659112	1.471685
C	-2.018507	3.357246	2.132784
C	0.260200	3.149753	2.982133
C	0.304912	-0.979317	-1.770515
C	2.633946	-1.324768	-0.918284
C	-6.095440	-2.215871	0.113931
C	4.623854	-1.993613	-0.124341
C	3.963302	0.251928	-0.000514
C	4.934886	-0.697386	0.269807
C	5.208943	-4.280197	-0.257917
C	3.186477	2.484267	0.100908
H	-3.307120	-0.265938	-1.841145
H	-2.672369	0.171176	3.020538
H	-4.543936	-1.115356	2.177730
H	-5.132642	-1.510932	-1.489961
H	-2.422968	3.672390	3.094417
H	-2.806114	2.846728	1.589040
H	-1.746552	4.250350	1.567379
H	0.783397	3.830058	2.305719
H	-0.104549	3.729946	3.828770
H	0.967052	2.413858	3.352760
H	1.389040	-2.674274	-1.767657
H	-6.756864	-2.669589	-0.635864
H	5.866681	-0.448233	0.756221
H	4.312622	-4.646544	0.242841
H	6.062806	-4.873567	0.058760
H	5.083530	-4.380462	-1.336233
H	3.602095	3.425657	0.451318
H	2.278872	2.263305	0.662105
H	2.955416	2.575075	-0.961091
H	1.204216	0.685155	-0.961367

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	1.772720
S1	N9	1.661375
S1	O3	1.450735
S1	O2	1.446317
O4	C20	1.223847
O5	C24	1.211693
O6	C26	1.213038
O7	C30	1.424676
O7	C27	1.320493
O8	C31	1.426099
O8	C28	1.319408
N9	C24	1.369845
N9	H51	1.030625
N10	C23	1.447138
N10	C22	1.446826
N10	C20	1.339956
N11	C18	1.391776
N11	C26	1.352546
N11	H35	1.009819
N12	C25	1.378348
N12	C24	1.374792
N12	H42	1.011564
N13	C27	1.324839
N13	C25	1.319933
N14	C28	1.329043
N14	C25	1.321198
C15	C16	1.392242
C15	C17	1.381094
C16	C20	1.502753
C16	C19	1.386820
C17	C18	1.394375
C17	H32	1.081926
C18	C21	1.393970
C19	C21	1.385459
C19	H33	1.082360
C21	H34	1.077398
C22	H38	1.091456
C22	H36	1.089790
C22	H37	1.084717
C23	H39	1.092742
C23	H40	1.089247
C23	H41	1.085608
C26	H43	1.097968
C27	C29	1.390071
C28	C29	1.385008
C29	H44	1.080240
C30	H47	1.090205
C30	H45	1.090119
C30	H46	1.086947
C31	H50	1.090632
C31	H49	1.089731
C31	H48	1.087079

Solvation input


CPCM Dielectric	-0.05246073Eh
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	-1913.37608911	Eh
Nuclear Repulsion	3508.89058809	Eh
Electronic Energy	-5422.26667719	Eh
One Electron Energy	-9601.05230263	Eh
Two Electron Energy	4178.78562544	Eh
Potential Energy	-3819.78521566	Eh
Kinetic Energy	1906.40912655	Eh
Virial Ratio	2.00365449
Dispersion correction	-0.030704102	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.71909	-4.27223	0.44686
y	7.35688	-7.13553	0.22136
z	13.65703	-12.78705	0.86997
μ [Debye]			2.54883

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1913.37608911	Eh
Final Single Point Energy	-1913.40679321
CPCM Dielectric	-0.05246073	Eh
Nuclear Repulsion	3508.89058809	Eh
Dispersion correction	-0.030704102	Eh

Report data

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