iodosulfuron_CONF154_octanol

Title:	iodosulfuron_CONF154_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428315
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_CONF154_octanol
I	4.903329	0.814127	-0.549704
S	-0.116950	-0.646788	1.735394
O	-0.766627	-1.930203	1.913949
O	0.621570	-0.049144	2.824543
O	-0.557048	-3.497740	-1.199641
O	-1.729316	-1.614846	-0.915435
O	-0.041288	2.200715	0.919763
O	-5.548175	-0.841334	0.636481
N	-1.343544	0.375007	1.279057
N	-2.220482	2.313276	0.343366
N	-4.300322	2.740529	-0.479868
N	-3.847449	0.664029	0.521025
N	-5.988790	1.110280	-0.334179
C	0.961352	-0.747471	0.324855
C	0.643430	-1.555790	-0.767314
C	2.173379	-0.080962	0.403131
C	1.577002	-1.681609	-1.785764
C	3.078011	-0.206256	-0.641612
C	2.786436	-1.004616	-1.734763
C	-0.686092	-2.214059	-0.943702
C	-1.120675	1.658343	0.861556
C	-3.499156	1.880002	0.124613
C	-5.538358	2.303825	-0.693170
C	-5.103132	0.334198	0.269844
C	-1.752725	-4.235358	-1.476598
C	-6.468317	3.210796	-1.415824
C	-4.663362	-1.743722	1.302536
H	2.411673	0.519282	1.268984
H	-2.271998	-0.032739	1.110022
H	1.361843	-2.299878	-2.646790
H	3.486109	-1.114054	-2.551607
H	-2.028561	3.257070	0.030816
H	-2.408181	-4.259968	-0.606389
H	-1.429495	-5.245018	-1.711561
H	-7.505708	2.963788	-1.203673
H	-6.276970	4.251751	-1.163116
H	-6.312396	3.103106	-2.491975
H	-3.841065	-2.043067	0.653302
H	-4.272901	-1.316342	2.226206
H	-5.263311	-2.617105	1.542268
H	-2.289719	-3.818217	-2.327799

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	2.093183
S2	C14	1.778340
S2	N9	1.660374
S2	O3	1.449523
S2	O4	1.445280
O5	C25	1.431932
O5	C20	1.315292
O6	C20	1.203400
O7	C21	1.209393
O8	C27	1.428575
O8	C24	1.309336
N9	C21	1.367819
N9	H29	1.028035
N10	C21	1.380954
N10	C22	1.367694
N10	H32	1.012555
N11	C23	1.330016
N11	C22	1.322033
N12	C22	1.325534
N12	C24	1.322354
N13	C23	1.325260
N13	C24	1.323457
C14	C15	1.395452
C14	C16	1.385414
C15	C20	1.494008
C15	C17	1.387309
C16	C18	1.387640
C16	H28	1.080175
C17	C19	1.386958
C17	H30	1.081626
C18	C19	1.384693
C19	H31	1.081089
C23	C26	1.486489
C25	H33	1.089721
C25	H41	1.089455
C25	H34	1.085863
C26	H37	1.092707
C26	H36	1.088146
C26	H35	1.087291
C27	H39	1.090082
C27	H38	1.089626
C27	H40	1.086374

Solvation input


CPCM Dielectric	-0.04073386Eh
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	-1963.19237004	Eh
Nuclear Repulsion	3107.04244030	Eh
Electronic Energy	-5070.23481034	Eh
One Electron Energy	-8981.29380535	Eh
Two Electron Energy	3911.05899501	Eh
Potential Energy	-3736.25698495	Eh
Kinetic Energy	1773.06461491	Eh
Virial Ratio	2.10723115
Dispersion correction	-0.023936286	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-391.05635	390.39955	-0.65681
y	-63.23157	62.19824	-1.03333
z	31.26407	-33.89209	-2.62803
μ [Debye]			7.36932

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1963.19237004	Eh
Final Single Point Energy	-1963.21630632
CPCM Dielectric	-0.04073386	Eh
Nuclear Repulsion	3107.0424403	Eh
Dispersion correction	-0.023936286	Eh

Report data

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