iodosulfuron_CONF169_octanol

Title:	iodosulfuron_CONF169_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428312
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_CONF169_octanol
I	4.870771	0.851594	0.665141
S	-0.012175	-0.564804	-1.932626
O	0.706815	0.215325	-2.914125
O	-0.563058	-1.856286	-2.291687
O	-0.361308	-3.780755	0.563695
O	-1.634555	-1.943036	0.549773
O	-0.141525	2.157036	-0.783574
O	-6.514614	2.227171	1.535476
N	-1.314521	0.304233	-1.381180
N	-2.324779	2.047157	-0.223822
N	-3.809842	0.294793	-0.574128
N	-4.413144	2.192584	0.670304
N	-5.949000	0.426546	0.366571
C	1.037443	-0.780641	-0.513775
C	0.735225	-1.733822	0.459173
C	2.212020	-0.047692	-0.470947
C	1.647073	-1.936605	1.484951
C	3.094650	-0.255202	0.579371
C	2.818638	-1.197380	1.556423
C	-0.559450	-2.480835	0.505683
C	-1.180231	1.537315	-0.806174
C	-3.555923	1.478930	-0.046349
C	-5.025290	-0.200029	-0.333064
C	-5.586866	1.617566	0.840049
C	-1.520621	-4.610664	0.691100
C	-5.328543	-1.536694	-0.906271
C	-6.222033	3.500657	2.109335
H	2.437738	0.667684	-1.248431
H	-2.219642	-0.181758	-1.269713
H	1.444316	-2.667711	2.256242
H	3.503198	-1.372859	2.374675
H	-2.202805	2.958359	0.200246
H	-2.066357	-4.393072	1.609123
H	-1.152043	-5.631693	0.723183
H	-5.373472	-1.470980	-1.995080
H	-4.531756	-2.239964	-0.662016
H	-6.277430	-1.919808	-0.540989
H	-7.125425	3.798785	2.633869
H	-5.396792	3.439225	2.818336
H	-5.987731	4.240364	1.344511
H	-2.185072	-4.492703	-0.164679

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	2.094507
S2	C14	1.778039
S2	N9	1.659947
S2	O4	1.449249
S2	O3	1.445299
O5	C25	1.431429
O5	C20	1.316213
O6	C20	1.202922
O7	C21	1.209742
O8	C27	1.427125
O8	C24	1.309944
N9	C21	1.367171
N9	H29	1.033371
N10	C21	1.381688
N10	C22	1.367514
N10	H32	1.012423
N11	C23	1.334269
N11	C22	1.321062
N12	C22	1.325791
N12	C24	1.317984
N13	C24	1.331860
N13	C23	1.317318
C14	C15	1.395177
C14	C16	1.385164
C15	C20	1.495451
C15	C17	1.387375
C16	C18	1.387539
C16	H28	1.080367
C17	C19	1.387129
C17	H30	1.081904
C18	C19	1.385104
C19	H31	1.081181
C23	C26	1.485665
C25	H33	1.089927
C25	H41	1.089848
C25	H34	1.085992
C26	H35	1.091715
C26	H36	1.090467
C26	H37	1.086551
C27	H39	1.089715
C27	H40	1.089504
C27	H38	1.086339

Solvation input


CPCM Dielectric	-0.04199157Eh
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	-1963.19259882	Eh
Nuclear Repulsion	3073.06210362	Eh
Electronic Energy	-5036.25470244	Eh
One Electron Energy	-8913.81350419	Eh
Two Electron Energy	3877.55880175	Eh
Potential Energy	-3736.25640717	Eh
Kinetic Energy	1773.06380835	Eh
Virial Ratio	2.10723178
Dispersion correction	-0.022786282	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-390.15852	389.15728	-1.00124
y	-67.33251	66.74641	-0.58610
z	-37.98621	40.90692	2.92071
μ [Debye]			7.98810

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1963.19259882	Eh
Final Single Point Energy	-1963.21538511
CPCM Dielectric	-0.04199157	Eh
Nuclear Repulsion	3073.06210362	Eh
Dispersion correction	-0.022786282	Eh

Report data

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