iodosulfuron_CONF151_gas

Title:	iodosulfuron_CONF151_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428352
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_CONF151_gas
I	4.893760	0.912543	0.277337
S	-0.230524	-0.659333	-1.679229
O	0.436809	-0.052743	-2.801073
O	-0.887946	-1.942195	-1.799788
O	-0.381996	-3.551555	1.324931
O	-1.626692	-1.715762	1.049400
O	-0.104952	2.194497	-0.812689
O	-5.633186	-0.805100	-0.256673
N	-1.423396	0.363217	-1.120643
N	-2.271889	2.327628	-0.203234
N	-4.333051	2.828056	0.617288
N	-3.920701	0.688987	-0.269114
N	-6.046199	1.212897	0.589692
C	0.942327	-0.750588	-0.335603
C	0.733799	-1.590669	0.757397
C	2.124220	-0.043885	-0.487318
C	1.753131	-1.719749	1.691234
C	3.112236	-0.168099	0.477767
C	2.935586	-1.008682	1.563740
C	-0.565339	-2.275617	1.029627
C	-1.175582	1.651123	-0.731634
C	-3.551870	1.922654	0.051978
C	-5.574004	2.417802	0.864910
C	-5.177163	0.389840	0.023575
C	-1.543003	-4.306939	1.654357
C	-6.502784	3.405119	1.485024
C	-4.753026	-1.753777	-0.849809
H	2.263509	0.589111	-1.351445
H	-2.333432	-0.047826	-0.893427
H	1.624474	-2.374833	2.541881
H	3.708445	-1.119353	2.311412
H	-2.068552	3.275963	0.078023
H	-2.054006	-3.898422	2.526481
H	-1.192095	-5.311156	1.873252
H	-7.388726	2.912393	1.874737
H	-6.001062	3.957656	2.277232
H	-6.814356	4.133728	0.734549
H	-3.907288	-1.978158	-0.200245
H	-5.349232	-2.649980	-0.995690
H	-4.380272	-1.411015	-1.815889
H	-2.240636	-4.340069	0.817584

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	2.093272
S2	C14	1.785844
S2	N9	1.667504
S2	O4	1.446538
S2	O3	1.439381
O5	C25	1.423750
O5	C20	1.322436
O6	C20	1.200124
O7	C21	1.203359
O8	C27	1.423545
O8	C24	1.309342
N9	C21	1.368006
N9	H29	1.024084
N10	C21	1.392392
N10	C22	1.366561
N10	H32	1.009847
N11	C23	1.330259
N11	C22	1.322714
N12	C22	1.327053
N12	C24	1.324331
N13	C24	1.324060
N13	C23	1.323068
C14	C15	1.394227
C14	C16	1.385394
C15	C20	1.493661
C15	C17	1.388435
C16	C18	1.386721
C16	H28	1.080186
C17	C19	1.385666
C17	H30	1.081336
C18	C19	1.384602
C19	H31	1.081005
C23	C26	1.490627
C25	H33	1.090234
C25	H41	1.089944
C25	H34	1.086049
C26	H37	1.091403
C26	H36	1.088400
C26	H35	1.086070
C27	H40	1.090753
C27	H38	1.089749
C27	H39	1.086242

Total SCF energy

	Value	Units
Total Energy	-1963.16372399	Eh
Nuclear Repulsion	3095.84866869	Eh
Electronic Energy	-5059.01239267	Eh
One Electron Energy	-8958.19942321	Eh
Two Electron Energy	3899.18703054	Eh
Potential Energy	-3736.27493485	Eh
Kinetic Energy	1773.11121086	Eh
Virial Ratio	2.10718590
Dispersion correction	-0.023620383	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-390.68831	390.18140	-0.50691
y	-68.10030	67.27446	-0.82583
z	-8.66857	10.47138	1.80281
μ [Debye]			5.20235

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1963.16372399	Eh
Final Single Point Energy	-1963.18734437
Nuclear Repulsion	3095.84866869	Eh
Dispersion correction	-0.023620383	Eh

Report data

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