iodosulfuron_CONF182_octanol

Title:	iodosulfuron_CONF182_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428299
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_CONF182_octanol
I	5.000723	0.977698	-0.051475
S	-0.220510	-0.820680	1.358297
O	-0.842370	-2.130923	1.351734
O	0.341280	-0.289917	2.579832
O	-1.320610	-1.633543	-1.511697
O	-0.167655	-3.533712	-1.752928
O	-0.129753	2.047985	0.609581
O	-5.721408	-0.853398	0.477617
N	-1.420403	0.194674	0.817955
N	-2.305725	2.189106	0.023069
N	-4.410561	2.691387	-0.681314
N	-3.967498	0.577698	0.246399
N	-6.141396	1.115538	-0.464341
C	1.050358	-0.788719	0.114215
C	0.959657	-1.574087	-1.034826
C	2.198863	-0.070017	0.409022
C	2.057565	-1.628265	-1.882091
C	3.268536	-0.119308	-0.471872
C	3.205197	-0.898806	-1.615322
C	-0.233636	-2.373512	-1.444236
C	-1.206257	1.506609	0.506676
C	-3.603737	1.793813	-0.140666
C	-5.670550	2.297906	-0.836968
C	-5.252296	0.303552	0.080921
C	-2.523967	-2.277109	-1.936623
C	-6.611172	3.239658	-1.498076
C	-4.866607	-1.749214	1.186565
H	2.261568	0.510720	1.317474
H	-2.365029	-0.189685	0.700351
H	2.019897	-2.238862	-2.774291
H	4.037930	-0.954591	-2.302472
H	-2.111371	3.142641	-0.257390
H	-3.291244	-1.508611	-1.931731
H	-2.803596	-3.087854	-1.264314
H	-6.302390	4.272537	-1.354699
H	-6.620281	3.042949	-2.572951
H	-7.626450	3.102417	-1.132439
H	-4.464610	-1.289569	2.089421
H	-5.491338	-2.593362	1.463770
H	-4.048855	-2.110907	0.562829
H	-2.424670	-2.669595	-2.948427

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	2.092995
S2	C14	1.778726
S2	N9	1.662124
S2	O3	1.450341
S2	O4	1.445498
O5	C25	1.429268
O5	C20	1.316669
O6	C20	1.202376
O7	C21	1.209354
O8	C27	1.426807
O8	C24	1.309949
N9	C21	1.365257
N9	H29	1.026587
N10	C21	1.381488
N10	C22	1.366712
N10	H32	1.012749
N11	C23	1.329145
N11	C22	1.322461
N12	C22	1.327056
N12	C24	1.324102
N13	C23	1.326100
N13	C24	1.321791
C14	C15	1.394749
C14	C16	1.386545
C15	C20	1.493534
C15	C17	1.387874
C16	C18	1.386580
C16	H28	1.080034
C17	C19	1.385762
C17	H30	1.081789
C18	C19	1.385318
C19	H31	1.081079
C23	C26	1.486180
C25	H41	1.089795
C25	H34	1.089724
C25	H33	1.085968
C26	H36	1.092764
C26	H37	1.087803
C26	H35	1.087540
C27	H40	1.090223
C27	H38	1.089965
C27	H39	1.086148

Solvation input


CPCM Dielectric	-0.04361831Eh
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	-1963.19022910	Eh
Nuclear Repulsion	3111.03143625	Eh
Electronic Energy	-5074.22166535	Eh
One Electron Energy	-8987.93709087	Eh
Two Electron Energy	3913.71542552	Eh
Potential Energy	-3736.25661476	Eh
Kinetic Energy	1773.06638566	Eh
Virial Ratio	2.10722884
Dispersion correction	-0.024838104	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-399.81306	398.37080	-1.44226
y	-66.40691	67.40653	0.99963
z	-11.78091	9.69323	-2.08768
μ [Debye]			6.93205

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1963.1902291	Eh
Final Single Point Energy	-1963.2150672
CPCM Dielectric	-0.04361831	Eh
Nuclear Repulsion	3111.03143625	Eh
Dispersion correction	-0.024838104	Eh

Report data

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