iodosulfuron_CONF136_octanol

Title:	iodosulfuron_CONF136_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428323
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H14IN5O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
iodosulfuron_CONF136_octanol
I	4.930905	0.833580	0.214230
S	-0.203386	-0.783065	-1.693948
O	0.446944	-0.229175	-2.859246
O	-0.860129	-2.073466	-1.769058
O	-0.389244	-3.591255	1.211912
O	-1.598244	-1.709908	1.133661
O	-0.080188	2.092220	-1.005409
O	-5.556445	-0.917099	-0.226076
N	-1.397707	0.251714	-1.181958
N	-2.228363	2.248729	-0.331178
N	-4.279324	2.749002	0.520866
N	-3.858434	0.592797	-0.310934
N	-5.969187	1.115018	0.577244
C	0.976015	-0.827366	-0.365964
C	0.747278	-1.616227	0.760352
C	2.164734	-0.136388	-0.538494
C	1.747950	-1.703469	1.716852
C	3.136503	-0.219008	0.448194
C	2.936170	-1.003124	1.572298
C	-0.553550	-2.298875	1.034781
C	-1.155651	1.558498	-0.859751
C	-3.498653	1.838501	-0.034271
C	-5.509316	2.335101	0.812508
C	-5.103218	0.287427	0.013930
C	-1.546864	-4.360342	1.553712
C	-6.416672	3.309240	1.474252
C	-4.689844	-1.877385	-0.832554
H	2.331880	0.450486	-1.429942
H	-2.316128	-0.145113	-0.945426
H	1.603422	-2.310851	2.600107
H	3.691535	-1.082247	2.341694
H	-2.023573	3.211587	-0.094472
H	-1.203022	-5.386695	1.646614
H	-2.304274	-4.303029	0.771980
H	-7.457478	3.012479	1.372752
H	-6.181199	3.356181	2.540027
H	-6.277800	4.310213	1.069837
H	-5.287367	-2.777161	-0.949406
H	-4.349214	-1.547744	-1.814215
H	-3.834866	-2.096276	-0.193882
H	-1.974055	-4.032990	2.501306

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
I1	C18	2.093456
S2	C14	1.776652
S2	N9	1.661115
S2	O4	1.449858
S2	O3	1.444868
O5	C25	1.431225
O5	C20	1.314769
O6	C20	1.203347
O7	C21	1.209420
O8	C27	1.428622
O8	C24	1.309160
N9	C21	1.367513
N9	H29	1.028064
N10	C21	1.380768
N10	C22	1.367508
N10	H32	1.012455
N11	C23	1.330131
N11	C22	1.321604
N12	C22	1.325807
N12	C24	1.322223
N13	C23	1.324928
N13	C24	1.323681
C14	C15	1.393991
C14	C16	1.385738
C15	C20	1.494481
C15	C17	1.387028
C16	C18	1.387341
C16	H28	1.080296
C17	C19	1.386811
C17	H30	1.081638
C18	C19	1.385129
C19	H31	1.081114
C23	C26	1.486656
C25	H34	1.089981
C25	H41	1.089764
C25	H33	1.086397
C26	H36	1.092487
C26	H37	1.088478
C26	H35	1.087036
C27	H39	1.090115
C27	H40	1.089405
C27	H38	1.086409

Solvation input


CPCM Dielectric	-0.04072719Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
I	1.9800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1963.19242491	Eh
Nuclear Repulsion	3103.14221971	Eh
Electronic Energy	-5066.33464462	Eh
One Electron Energy	-8973.44787225	Eh
Two Electron Energy	3907.11322762	Eh
Potential Energy	-3736.25926660	Eh
Kinetic Energy	1773.06684169	Eh
Virial Ratio	2.10722979
Dispersion correction	-0.023916395	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-390.74571	390.27785	-0.46787
y	-68.19276	67.25669	-0.93607
z	-7.05119	9.62650	2.57532
μ [Debye]			7.06573

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1963.19242491	Eh
Final Single Point Energy	-1963.21634131
CPCM Dielectric	-0.04072719	Eh
Nuclear Repulsion	3103.14221971	Eh
Dispersion correction	-0.023916395	Eh

Report data

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