mesosulfuron_CONF331_octanol

Title:	mesosulfuron_CONF331_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428874
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H21N5O9S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
mesosulfuron_CONF331_octanol
S	-0.279963	1.033971	1.323494
S	5.642189	2.751930	-0.790171
O	-1.262541	2.016510	0.904576
O	0.397198	1.183362	2.592260
O	-1.004238	2.444267	-2.290292
O	4.540601	3.704641	-0.831025
O	6.030127	2.097986	-2.033623
O	-1.652921	0.396421	-1.661741
O	0.640225	-1.728841	1.865427
O	-4.932781	-5.370256	0.549079
O	-5.349007	-0.761158	0.215913
N	5.382639	1.539279	0.315562
N	-1.113147	-0.400449	1.299605
N	-1.345364	-2.704488	1.419237
N	-3.135645	-4.035244	0.989681
N	-3.347727	-1.693518	0.805715
C	0.941556	0.884184	0.048249
C	3.249091	0.579132	-0.551738
C	4.679885	0.341693	-0.141409
C	2.253762	0.644172	0.416707
C	0.590600	1.085210	-1.285719
C	2.903485	0.779877	-1.881361
C	1.590382	1.036593	-2.245068
C	-0.822207	1.263766	-1.740582
C	7.045486	3.566557	-0.084410
C	-0.524808	-1.609172	1.554583
C	-2.670256	-2.801596	1.052854
C	-2.305500	2.734124	-2.809867
C	-4.406893	-4.162720	0.638484
C	-4.624187	-1.835840	0.461732
C	-5.227807	-3.077398	0.354587
C	-4.113124	-6.500833	0.831892
C	-4.741843	0.524019	0.324088
H	5.245528	-0.108331	-0.955260
H	4.720115	-0.361289	0.690124
H	2.509887	0.506220	1.458901
H	3.661052	0.734610	-2.652863
H	1.347136	1.189057	-3.288348
H	5.009218	1.910769	1.184153
H	-2.091487	-0.400224	0.977074
H	7.879972	2.872851	-0.019604
H	6.793375	3.945057	0.904721
H	7.304618	4.402137	-0.733773
H	-2.572409	2.052827	-3.617546
H	-2.251262	3.748403	-3.194042
H	-3.061801	2.687114	-2.026296
H	-6.263868	-3.193295	0.071466
H	-3.753735	-6.491747	1.861080
H	-3.261165	-6.562626	0.154611
H	-4.750568	-7.368645	0.683664
H	-4.371408	0.714064	1.332172
H	-3.935080	0.645980	-0.398353
H	-5.528247	1.239761	0.098921
H	-0.888220	-3.588199	1.601704

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	C17	1.772229
S1	N13	1.659014
S1	O3	1.451322
S1	O4	1.445902
S2	C25	1.769451
S2	N12	1.661486
S2	O7	1.457502
S2	O6	1.456991
O5	C28	1.430824
O5	C24	1.314876
O8	C24	1.203573
O9	C26	1.211712
O10	C32	1.424790
O10	C29	1.320112
O11	C33	1.425493
O11	C30	1.319368
N12	C19	1.461813
N12	H39	1.015824
N13	C26	1.368272
N13	H40	1.030134
N14	C27	1.378044
N14	C26	1.375263
N14	H54	1.011543
N15	C29	1.325014
N15	C27	1.320025
N16	C30	1.329635
N16	C27	1.322075
C17	C21	1.393934
C17	C20	1.383926
C18	C19	1.507289
C18	C20	1.390250
C18	C22	1.388395
C19	H35	1.089610
C19	H34	1.088498
C20	H36	1.082035
C21	C24	1.494927
C21	C23	1.386462
C22	C23	1.386516
C22	H37	1.082207
C23	H38	1.082057
C25	H43	1.089502
C25	H42	1.088670
C25	H41	1.087104
C28	H46	1.090039
C28	H44	1.089840
C28	H45	1.085953
C29	C31	1.390116
C30	C31	1.384667
C31	H47	1.080283
C32	H48	1.090170
C32	H49	1.090120
C32	H50	1.086924
C33	H51	1.090675
C33	H52	1.089799
C33	H53	1.086931

Solvation input


CPCM Dielectric	-0.05980468Eh
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	-2407.87320199	Eh
Nuclear Repulsion	4045.54337249	Eh
Electronic Energy	-6453.41657448	Eh
One Electron Energy	-11355.99113109	Eh
Two Electron Energy	4902.57455661	Eh
Potential Energy	-4807.49623352	Eh
Kinetic Energy	2399.62303153	Eh
Virial Ratio	2.00343811
Dispersion correction	-0.032083348	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.10349	-0.89976	0.20373
y	-1.53988	0.16540	-1.37447
z	-5.78169	5.32925	-0.45245
μ [Debye]			3.71432

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.87320199	Eh
Final Single Point Energy	-2407.90528534
CPCM Dielectric	-0.05980468	Eh
Nuclear Repulsion	4045.54337249	Eh
Dispersion correction	-0.032083348	Eh

Report data

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