iodosulfuron_CONF173_octanol

Title:	iodosulfuron_CONF173_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428308
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_CONF173_octanol
I	4.496317	-0.743776	-1.975705
S	0.443307	1.416414	1.423367
O	0.109919	1.164523	2.811377
O	1.247685	2.562424	1.066958
O	0.017018	-2.208783	3.191001
O	-1.452908	-1.236562	1.814722
O	-0.183858	1.754407	-1.440975
O	-6.849066	0.500810	-1.429535
N	-1.027024	1.507913	0.654255
N	-2.410455	1.469722	-1.213171
N	-3.606783	1.051305	0.733970
N	-4.632437	1.000911	-1.377629
N	-5.881300	0.526512	0.568162
C	1.218685	-0.041506	0.763099
C	0.849289	-1.307066	1.216767
C	2.260630	0.133977	-0.132834
C	1.558089	-2.404900	0.750300
C	2.935749	-0.983746	-0.601002
C	2.590885	-2.251726	-0.162588
C	-0.329014	-1.551349	2.104754
C	-1.131237	1.592152	-0.705955
C	-3.584906	1.165971	-0.581821
C	-4.782134	0.716357	1.268955
C	-5.746802	0.688386	-0.747028
C	-1.031291	-2.574450	4.093682
C	-4.822374	0.558443	2.745608
C	-6.813536	0.633086	-2.850009
H	2.545357	1.126238	-0.451291
H	-1.879705	1.268711	1.187387
H	1.298614	-3.400939	1.083435
H	3.115984	-3.127839	-0.516913
H	-2.467381	1.541803	-2.221455
H	-0.543638	-3.065960	4.930219
H	-1.732299	-3.264966	3.625266
H	-4.026765	-0.112494	3.071340
H	-4.643646	1.521464	3.227226
H	-5.782077	0.172930	3.078299
H	-7.823409	0.418495	-3.188331
H	-6.539317	1.643932	-3.150911
H	-6.122846	-0.078705	-3.301428
H	-1.568393	-1.696855	4.452744

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	2.093506
S2	C14	1.778397
S2	N9	1.661860
S2	O3	1.449541
S2	O4	1.444780
O5	C25	1.430908
O5	C20	1.316013
O6	C20	1.202642
O7	C21	1.210003
O8	C27	1.427062
O8	C24	1.309957
N9	C21	1.366795
N9	H29	1.033689
N10	C21	1.381541
N10	C22	1.367554
N10	H32	1.012459
N11	C23	1.334110
N11	C22	1.320959
N12	C22	1.325849
N12	C24	1.318006
N13	C24	1.331923
N13	C23	1.317315
C14	C15	1.394242
C14	C16	1.385330
C15	C20	1.495524
C15	C17	1.387526
C16	C18	1.387181
C16	H28	1.080308
C17	C19	1.386901
C17	H30	1.081850
C18	C19	1.385248
C19	H31	1.081133
C23	C26	1.485618
C25	H34	1.089788
C25	H41	1.089760
C25	H33	1.085901
C26	H36	1.091471
C26	H35	1.090528
C26	H37	1.086432
C27	H39	1.089747
C27	H40	1.089715
C27	H38	1.086441

Solvation input


CPCM Dielectric	-0.04186609Eh
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	-1963.19258147	Eh
Nuclear Repulsion	3074.66679893	Eh
Electronic Energy	-5037.85938039	Eh
One Electron Energy	-8917.01263611	Eh
Two Electron Energy	3879.15325572	Eh
Potential Energy	-3736.26083846	Eh
Kinetic Energy	1773.06825700	Eh
Virial Ratio	2.10722899
Dispersion correction	-0.022864958	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-361.93458	360.47706	-1.45752
y	46.75613	-49.40510	-2.64897
z	152.15865	-152.79796	-0.63931
μ [Debye]			7.85499

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1963.19258147	Eh
Final Single Point Energy	-1963.21544642
CPCM Dielectric	-0.04186609	Eh
Nuclear Repulsion	3074.66679893	Eh
Dispersion correction	-0.022864958	Eh

Report data

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