bensulfuron_CONF477_octanol

Title:	bensulfuron_CONF477_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427446
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H18N4O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
bensulfuron_CONF477_octanol
S	1.287688	-2.675780	-0.528290
O	0.210140	-3.241970	-1.317724
O	2.206272	-3.546755	0.172455
O	2.884801	1.109639	-0.435087
O	0.959271	2.010376	0.234462
O	2.216300	-1.243082	1.989154
O	-3.266916	0.110615	-0.660430
O	-2.932865	3.014145	2.948091
N	0.501102	-1.676092	0.546526
N	0.241334	-0.194282	2.305000
N	-1.552492	-0.096550	0.832096
N	-1.356214	1.391721	2.648086
C	2.238776	-1.541888	-1.554420
C	1.332626	-0.572133	-2.250319
C	0.978113	0.684553	-1.737232
C	0.718198	-1.006233	-3.423288
C	0.002999	1.444501	-2.382138
C	-0.219038	-0.227120	-4.080620
C	-0.589257	0.999207	-3.550677
C	1.584333	1.322635	-0.533956
C	1.074089	-1.061666	1.630441
C	-0.946177	0.382409	1.904507
C	-2.650782	0.531878	0.428587
C	-2.466342	1.995234	2.249891
C	-3.172530	1.616298	1.112778
C	3.576743	1.713084	0.661268
C	-2.744162	-1.020068	-1.352611
C	-2.215626	3.445091	4.101031
H	2.753860	-2.187895	-2.269152
H	2.995096	-1.098648	-0.911827
H	0.981658	-1.973785	-3.830068
H	-0.461268	-1.385114	0.311441
H	-0.280445	2.405008	-1.973236
H	-0.670466	-0.586632	-4.995673
H	-1.333207	1.609650	-4.044391
H	0.668317	0.240370	3.112517
H	-4.067308	2.128272	0.790029
H	3.201239	1.360387	1.620109
H	4.615237	1.416116	0.553079
H	3.506183	2.799033	0.620484
H	-2.793298	-1.922185	-0.741338
H	-3.377927	-1.151094	-2.225759
H	-1.720038	-0.855614	-1.686231
H	-1.203952	3.765321	3.851466
H	-2.772527	4.292760	4.491920
H	-2.168036	2.666248	4.862269

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	C13	1.800895
S1	N9	1.665330
S1	O2	1.450823
S1	O3	1.446872
O4	C26	1.430008
O4	C20	1.321499
O5	C20	1.205884
O6	C21	1.210881
O7	C27	1.425072
O7	C23	1.320243
O8	C28	1.424576
O8	C24	1.320343
N9	C21	1.371388
N9	H32	1.032516
N10	C22	1.379547
N10	C21	1.378719
N10	H36	1.011593
N11	C23	1.328150
N11	C22	1.321773
N12	C24	1.324829
N12	C22	1.318996
C13	C14	1.498602
C13	H29	1.092464
C13	H30	1.086926
C14	C15	1.402925
C14	C16	1.393492
C15	C20	1.490813
C15	C17	1.394372
C16	C18	1.384743
C16	H31	1.082145
C17	C19	1.383668
C17	H33	1.081719
C18	C19	1.386283
C18	H34	1.081831
C19	H35	1.081599
C23	C25	1.384307
C24	C25	1.391158
C25	H37	1.080237
C26	H40	1.089003
C26	H38	1.088473
C26	H39	1.085525
C27	H41	1.090818
C27	H43	1.089577
C27	H42	1.086836
C28	H46	1.090112
C28	H44	1.090098
C28	H45	1.086957

Solvation input


CPCM Dielectric	-0.04089890Eh
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	-1764.52941952	Eh
Nuclear Repulsion	3167.25238317	Eh
Electronic Energy	-4931.78180269	Eh
One Electron Energy	-8718.08078822	Eh
Two Electron Energy	3786.29898553	Eh
Potential Energy	-3522.67328864	Eh
Kinetic Energy	1758.14386913	Eh
Virial Ratio	2.00363198
Dispersion correction	-0.032674874	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.14382	1.31511	-0.82871
y	11.11651	-8.52374	2.59277
z	-2.66301	1.56601	-1.09700
μ [Debye]			7.45948

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.52941952	Eh
Final Single Point Energy	-1764.56209439
CPCM Dielectric	-0.0408989	Eh
Nuclear Repulsion	3167.25238317	Eh
Dispersion correction	-0.032674874	Eh

Report data

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