mesosulfuron_CONF263_octanol

Title:	mesosulfuron_CONF263_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428896
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_CONF263_octanol
S	-1.563557	2.137634	0.046725
S	2.164479	-2.303664	-0.981506
O	-2.318278	1.943685	-1.174472
O	-1.979918	3.111612	1.030675
O	-1.135740	4.964133	-0.900502
O	1.157870	-1.977524	-1.982922
O	1.799844	-3.062879	0.202596
O	0.237836	5.801241	0.657949
O	-0.451023	1.221034	2.659260
O	-0.615740	-5.507059	1.868134
O	-2.044542	-2.941505	-1.725730
N	2.788779	-0.889738	-0.446243
N	-1.538808	0.630810	0.744972
N	-0.791858	-0.971501	2.246271
N	-0.734289	-3.238150	2.071537
N	-1.460371	-1.940346	0.242570
C	0.151536	2.411611	-0.360137
C	2.273723	1.446603	-0.953523
C	3.088876	0.230945	-1.314992
C	0.918782	1.308355	-0.682286
C	0.708973	3.689035	-0.332624
C	2.842654	2.709355	-0.884893
C	2.068370	3.818555	-0.576509
C	-0.084598	4.929705	-0.105990
C	3.474376	-3.173138	-1.807199
C	-0.895586	0.362911	1.932157
C	-1.014466	-2.096180	1.477131
C	-2.057897	6.042099	-0.730778
C	-0.890693	-4.328971	1.336915
C	-1.609538	-3.043374	-0.484324
C	-1.339245	-4.302160	0.022149
C	-0.152246	-5.561330	3.213552
C	-2.328636	-1.651364	-2.256618
H	4.153394	0.462483	-1.267899
H	2.880098	-0.038007	-2.352300
H	0.483393	0.318285	-0.706590
H	3.901283	2.839033	-1.071409
H	2.527022	4.797835	-0.540542
H	3.307768	-0.950983	0.420375
H	-1.781579	-0.182932	0.158320
H	4.282426	-3.361479	-1.103382
H	3.841033	-2.582355	-2.644677
H	3.080903	-4.119465	-2.176887
H	-2.453184	6.068882	0.284357
H	-2.868471	5.852173	-1.428063
H	-1.594745	6.999669	-0.967271
H	-1.460905	-5.199697	-0.566456
H	0.012475	-6.614772	3.425117
H	-0.890665	-5.167481	3.912289
H	0.785193	-5.019483	3.340838
H	-2.655858	-1.820144	-3.279340
H	-3.133302	-1.157419	-1.710032
H	-1.443430	-1.015871	-2.273470
H	-0.383400	-1.153068	3.153755

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	1.783857
S1	N13	1.660927
S1	O3	1.448635
S1	O4	1.445734
S2	C25	1.775833
S2	N12	1.635678
S2	O6	1.456868
S2	O7	1.453088
O5	C28	1.428702
O5	C24	1.318080
O8	C24	1.202972
O9	C26	1.209417
O10	C32	1.424051
O10	C29	1.321243
O11	C33	1.423733
O11	C30	1.319354
N12	C19	1.449384
N12	H39	1.011992
N13	C26	1.376558
N13	H40	1.032121
N14	C27	1.380592
N14	C26	1.374803
N14	H54	1.011599
N15	C29	1.324395
N15	C27	1.317541
N16	C30	1.329397
N16	C27	1.321838
C17	C21	1.394025
C17	C20	1.381890
C18	C19	1.507633
C18	C20	1.388721
C18	C22	1.386699
C19	H35	1.091756
C19	H34	1.090425
C20	H36	1.081847
C21	C24	1.490094
C21	C23	1.387161
C22	C23	1.387422
C22	H37	1.082728
C23	H38	1.081963
C25	H43	1.089507
C25	H42	1.088500
C25	H41	1.088014
C28	H44	1.089710
C28	H46	1.089669
C28	H45	1.085960
C29	C31	1.389434
C30	C31	1.383516
C31	H47	1.080199
C32	H49	1.090235
C32	H50	1.090226
C32	H48	1.087029
C33	H52	1.090974
C33	H53	1.089828
C33	H51	1.086978

Solvation input


CPCM Dielectric	-0.06526106Eh
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	-2407.87108508	Eh
Nuclear Repulsion	4301.58277575	Eh
Electronic Energy	-6709.45386082	Eh
One Electron Energy	-11868.33252958	Eh
Two Electron Energy	5158.87866876	Eh
Potential Energy	-4807.49644017	Eh
Kinetic Energy	2399.62535509	Eh
Virial Ratio	2.00343626
Dispersion correction	-0.037124739	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.53923	-6.43758	4.10165
y	-9.71675	6.90944	-2.80731
z	-7.29290	5.36465	-1.92825
μ [Debye]			13.55107

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.87108508	Eh
Final Single Point Energy	-2407.90820982
CPCM Dielectric	-0.06526106	Eh
Nuclear Repulsion	4301.58277575	Eh
Dispersion correction	-0.037124739	Eh

Report data

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