iodosulfuron_CONF146_octanol

Title:	iodosulfuron_CONF146_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428319
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_CONF146_octanol
I	4.901725	0.812150	-0.564409
S	-0.097178	-0.676111	1.759358
O	-0.745611	-1.959404	1.943789
O	0.636054	-0.068452	2.845640
O	-0.514770	-3.573253	-1.083692
O	-1.704281	-1.688269	-0.901705
O	-0.026181	2.167275	0.942070
O	-5.530950	-0.878151	0.622971
N	-1.325927	0.337787	1.287172
N	-2.202658	2.278916	0.356203
N	-4.275665	2.703196	-0.484295
N	-3.829252	0.626992	0.519985
N	-5.963031	1.070655	-0.356525
C	0.983389	-0.784064	0.350977
C	0.666790	-1.604807	-0.731062
C	2.188816	-0.104128	0.416468
C	1.595805	-1.733107	-1.753419
C	3.086852	-0.228625	-0.633744
C	2.797884	-1.042622	-1.716447
C	-0.656629	-2.280196	-0.890414
C	-1.104663	1.623604	0.877005
C	-3.479343	1.844382	0.126741
C	-5.511973	2.264689	-0.709360
C	-5.081970	0.296392	0.258765
C	-1.701081	-4.334817	-1.329190
C	-6.446225	3.194937	-1.396366
C	-4.655326	-1.776662	1.305786
H	2.425530	0.506597	1.275372
H	-2.252598	-0.072755	1.116276
H	1.381935	-2.363184	-2.606256
H	3.494672	-1.153271	-2.535640
H	-2.012197	3.223759	0.045998
H	-2.229253	-3.975361	-2.211337
H	-2.368048	-4.310586	-0.467962
H	-7.364395	2.691030	-1.686083
H	-6.699268	4.021776	-0.729978
H	-5.975816	3.629228	-2.278042
H	-5.258381	-2.648878	1.541965
H	-3.824184	-2.079394	0.669544
H	-4.277920	-1.343835	2.232335
H	-1.368414	-5.354677	-1.496299

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	2.093271
S2	C14	1.778431
S2	N9	1.661557
S2	O3	1.449593
S2	O4	1.444606
O5	C25	1.430938
O5	C20	1.315096
O6	C20	1.203362
O7	C21	1.209519
O8	C27	1.428382
O8	C24	1.309114
N9	C21	1.367670
N9	H29	1.027847
N10	C21	1.380674
N10	C22	1.367990
N10	H32	1.012537
N11	C23	1.330940
N11	C22	1.321005
N12	C22	1.326317
N12	C24	1.321679
N13	C24	1.324513
N13	C23	1.324259
C14	C15	1.394512
C14	C16	1.385517
C15	C20	1.494316
C15	C17	1.387351
C16	C18	1.387412
C16	H28	1.080155
C17	C19	1.386770
C17	H30	1.081697
C18	C19	1.385041
C19	H31	1.081126
C23	C26	1.486662
C25	H34	1.089562
C25	H33	1.089200
C25	H41	1.085683
C26	H36	1.091681
C26	H37	1.089608
C26	H35	1.086690
C27	H40	1.090077
C27	H39	1.089609
C27	H38	1.086378

Solvation input


CPCM Dielectric	-0.04065812Eh
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	-1963.19232107	Eh
Nuclear Repulsion	3106.73117436	Eh
Electronic Energy	-5069.92349543	Eh
One Electron Energy	-8980.66541770	Eh
Two Electron Energy	3910.74192226	Eh
Potential Energy	-3736.25937817	Eh
Kinetic Energy	1773.06705710	Eh
Virial Ratio	2.10722960
Dispersion correction	-0.023942556	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-389.72068	389.05583	-0.66485
y	-65.46519	64.44100	-1.02419
z	33.81935	-36.32328	-2.50393
μ [Debye]			7.08092

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1963.19232107	Eh
Final Single Point Energy	-1963.21626362
CPCM Dielectric	-0.04065812	Eh
Nuclear Repulsion	3106.73117436	Eh
Dispersion correction	-0.023942556	Eh

Report data

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