iodosulfuron_CONF155_gas

Title:	iodosulfuron_CONF155_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428349
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_CONF155_gas
I	4.905869	0.893705	0.258542
S	-0.222983	-0.680366	-1.684422
O	0.441168	-0.072996	-2.807780
O	-0.882242	-1.962298	-1.804179
O	-0.359702	-3.585955	1.300117
O	-1.605704	-1.746828	1.050594
O	-0.095465	2.177095	-0.824050
O	-5.626300	-0.820466	-0.254352
N	-1.412559	0.342476	-1.120807
N	-2.263456	2.312330	-0.218654
N	-4.329057	2.821828	0.583907
N	-3.911713	0.672185	-0.274682
N	-6.042546	1.207335	0.564340
C	0.955277	-0.774250	-0.345858
C	0.752647	-1.619643	0.744025
C	2.135350	-0.064742	-0.499265
C	1.776276	-1.751969	1.672796
C	3.127250	-0.191433	0.461311
C	2.956859	-1.038054	1.543720
C	-0.544928	-2.307424	1.017685
C	-1.165503	1.633328	-0.740709
C	-3.544571	1.909825	0.034557
C	-5.571869	2.414878	0.828987
C	-5.169719	0.376822	0.014566
C	-1.518636	-4.344460	1.630106
C	-6.491879	3.395959	1.471331
C	-4.746340	-1.778094	-0.832257
H	2.269825	0.572711	-1.360858
H	-2.322740	-0.067111	-0.890983
H	1.652546	-2.411511	2.520821
H	3.733022	-1.150894	2.287612
H	-2.062435	3.264054	0.052561
H	-2.016127	-3.951574	2.516974
H	-1.167747	-5.353627	1.824388
H	-7.522061	3.057291	1.412120
H	-6.224898	3.511363	2.523336
H	-6.391727	4.375628	1.007688
H	-5.344803	-2.673904	-0.971702
H	-4.367023	-1.447478	-1.799991
H	-3.904874	-1.998382	-0.175677
H	-2.227659	-4.359061	0.802616

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	2.093353
S2	C14	1.785739
S2	N9	1.667021
S2	O4	1.446483
S2	O3	1.439419
O5	C25	1.423851
O5	C20	1.322391
O6	C20	1.200249
O7	C21	1.203166
O8	C27	1.423150
O8	C24	1.309306
N9	C21	1.368141
N9	H29	1.024212
N10	C21	1.392511
N10	C22	1.366522
N10	H32	1.009825
N11	C23	1.330509
N11	C22	1.322480
N12	C22	1.327469
N12	C24	1.324191
N13	C24	1.324323
N13	C23	1.322775
C14	C15	1.394128
C14	C16	1.385463
C15	C20	1.493865
C15	C17	1.388504
C16	C18	1.386587
C16	H28	1.080172
C17	C19	1.385681
C17	H30	1.081412
C18	C19	1.384706
C19	H31	1.080989
C23	C26	1.490485
C25	H33	1.090134
C25	H41	1.089801
C25	H34	1.085950
C26	H36	1.091472
C26	H37	1.088461
C26	H35	1.086037
C27	H39	1.090733
C27	H40	1.089812
C27	H38	1.086314

Total SCF energy

	Value	Units
Total Energy	-1963.16372936	Eh
Nuclear Repulsion	3094.41721684	Eh
Electronic Energy	-5057.58094620	Eh
One Electron Energy	-8955.33245614	Eh
Two Electron Energy	3897.75150994	Eh
Potential Energy	-3736.27386063	Eh
Kinetic Energy	1773.11013127	Eh
Virial Ratio	2.10718657
Dispersion correction	-0.023589758	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-390.64943	390.15487	-0.49456
y	-68.28277	67.44067	-0.84210
z	-8.12125	9.94921	1.82797
μ [Debye]			5.26783

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1963.16372936	Eh
Final Single Point Energy	-1963.18731912
Nuclear Repulsion	3094.41721684	Eh
Dispersion correction	-0.023589758	Eh

Report data

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