iodosulfuron_CONF161_gas

Title:	iodosulfuron_CONF161_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428343
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_CONF161_gas
I	4.337596	-0.983927	-2.065756
S	0.338691	1.545593	1.134905
O	0.013449	1.467030	2.541061
O	1.120531	2.630901	0.604078
O	0.090559	-1.848233	3.418638
O	-1.451684	-1.063265	2.001813
O	-0.336756	1.519305	-1.775963
O	-6.988631	0.271236	-1.600339
N	-1.137531	1.487927	0.360220
N	-2.556506	1.273686	-1.474793
N	-3.730901	0.968257	0.505413
N	-4.775367	0.782006	-1.592388
N	-6.003616	0.404006	0.388787
C	1.130157	0.016730	0.665202
C	0.828330	-1.177170	1.317637
C	2.130193	0.086772	-0.290997
C	1.570866	-2.305777	0.999294
C	2.834725	-1.063829	-0.610769
C	2.565005	-2.259025	0.034562
C	-0.312499	-1.322355	2.274747
C	-1.253885	1.437975	-1.001714
C	-3.720662	1.003053	-0.815218
C	-4.899343	0.645087	1.063276
C	-5.882400	0.497913	-0.933224
C	-0.906107	-2.051826	4.415058
C	-4.926606	0.557389	2.549277
C	-6.951079	0.337680	-3.017925
H	2.350196	1.030161	-0.769129
H	-1.968548	1.266696	0.925116
H	1.370074	-3.242792	1.500969
H	3.121641	-3.155017	-0.202032
H	-2.620969	1.257813	-2.482088
H	-0.391046	-2.489214	5.265177
H	-1.686908	-2.730278	4.070900
H	-5.883274	0.180268	2.897793
H	-4.119183	-0.088316	2.894257
H	-4.752985	1.543200	2.983047
H	-6.656953	1.327247	-3.367981
H	-6.265127	-0.398553	-3.437331
H	-7.963278	0.120911	-3.347294
H	-1.360816	-1.106658	4.711034

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	2.093321
S2	C14	1.784506
S2	N9	1.668141
S2	O3	1.445417
S2	O4	1.439078
O5	C25	1.423954
O5	C20	1.321927
O6	C20	1.199735
O7	C21	1.202997
O8	C27	1.419639
O8	C24	1.311553
N9	C21	1.367808
N9	H29	1.028902
N10	C21	1.395570
N10	C22	1.365116
N10	H32	1.009480
N11	C23	1.334506
N11	C22	1.321129
N12	C22	1.328630
N12	C24	1.319367
N13	C24	1.330874
N13	C23	1.316235
C14	C15	1.393617
C14	C16	1.385386
C15	C20	1.496205
C15	C17	1.387968
C16	C18	1.386543
C16	H28	1.080275
C17	C19	1.386076
C17	H30	1.081662
C18	C19	1.384808
C19	H31	1.081028
C23	C26	1.488836
C25	H34	1.090134
C25	H41	1.089819
C25	H33	1.085955
C26	H37	1.090928
C26	H36	1.089898
C26	H35	1.085770
C27	H39	1.090170
C27	H38	1.090088
C27	H40	1.086287

Total SCF energy

	Value	Units
Total Energy	-1963.16346890	Eh
Nuclear Repulsion	3066.54566246	Eh
Electronic Energy	-5029.70913136	Eh
One Electron Energy	-8899.95106502	Eh
Two Electron Energy	3870.24193365	Eh
Potential Energy	-3736.28015321	Eh
Kinetic Energy	1773.11668431	Eh
Virial Ratio	2.10718233
Dispersion correction	-0.022646544	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-357.10911	355.92625	-1.18286
y	61.51509	-63.35565	-1.84056
z	151.87682	-151.94179	-0.06497
μ [Debye]			5.56360

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1963.1634689	Eh
Final Single Point Energy	-1963.18611544
Nuclear Repulsion	3066.54566246	Eh
Dispersion correction	-0.022646544	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License