iodosulfuron_CONF180_water

Title:	iodosulfuron_CONF180_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428294
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_CONF180_water
I	5.060578	0.795818	-0.005086
S	-0.201242	-0.842043	1.429729
O	-0.834047	-2.148850	1.410727
O	0.398664	-0.351960	2.651694
O	-1.392596	-1.437868	-1.478969
O	-0.349598	-3.387464	-1.812616
O	-0.091132	1.998366	0.585038
O	-5.664373	-0.918635	0.568732
N	-1.411752	0.193518	0.961581
N	-2.267969	2.123249	-0.007077
N	-4.359507	2.555786	-0.802384
N	-3.928862	0.529590	0.307492
N	-6.086058	0.983076	-0.505574
C	1.037539	-0.796499	0.155502
C	0.890691	-1.522873	-1.026326
C	2.222248	-0.143817	0.459305
C	1.970869	-1.589627	-1.894775
C	3.274513	-0.202438	-0.441932
C	3.156738	-0.928938	-1.615553
C	-0.347574	-2.237672	-1.454935
C	-1.178845	1.467883	0.530194
C	-3.562712	1.711904	-0.172077
C	-5.616720	2.141581	-0.948559
C	-5.201020	0.221947	0.117679
C	-2.630839	-1.989096	-1.940961
C	-6.559146	3.060481	-1.633892
C	-4.803005	-1.774090	1.321438
H	2.327892	0.393912	1.389633
H	-2.358689	-0.189834	0.844176
H	1.889653	-2.153724	-2.813753
H	3.974380	-0.994399	-2.319142
H	-2.061560	3.050858	-0.356588
H	-3.341902	-1.169086	-1.939525
H	-2.978584	-2.787556	-1.286215
H	-6.839547	3.862791	-0.948017
H	-6.090116	3.526451	-2.498447
H	-7.464590	2.545687	-1.942213
H	-5.419372	-2.612142	1.631145
H	-3.979950	-2.151497	0.714424
H	-4.411957	-1.270227	2.204451
H	-2.535657	-2.372313	-2.956069

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	2.092218
S2	C14	1.777725
S2	N9	1.660387
S2	O3	1.452084
S2	O4	1.446813
O5	C25	1.431969
O5	C20	1.316182
O6	C20	1.204143
O7	C21	1.211421
O8	C27	1.428399
O8	C24	1.311134
N9	C21	1.365411
N9	H29	1.028315
N10	C21	1.379984
N10	C22	1.368499
N10	H32	1.012532
N11	C23	1.331735
N11	C22	1.320722
N12	C22	1.327373
N12	C24	1.322520
N13	C23	1.326140
N13	C24	1.323274
C14	C15	1.394956
C14	C16	1.386299
C15	C20	1.492630
C15	C17	1.387604
C16	C18	1.386696
C16	H28	1.079733
C17	C19	1.385915
C17	H30	1.081352
C18	C19	1.385301
C19	H31	1.080676
C23	C26	1.483990
C25	H34	1.089567
C25	H41	1.089201
C25	H33	1.085370
C26	H35	1.092131
C26	H36	1.088381
C26	H37	1.086234
C27	H39	1.090102
C27	H40	1.089270
C27	H38	1.085430

Solvation input


CPCM Dielectric	-0.05212918Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
I	1.9800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1963.18971374	Eh
Nuclear Repulsion	3127.32424104	Eh
Electronic Energy	-5090.51395478	Eh
One Electron Energy	-9020.56044104	Eh
Two Electron Energy	3930.04648626	Eh
Potential Energy	-3736.25061842	Eh
Kinetic Energy	1773.06090468	Eh
Virial Ratio	2.10723197
Dispersion correction	-0.025561107	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-403.28577	401.80380	-1.48196
y	-56.42060	57.64289	1.22230
z	-13.68872	11.53601	-2.15271
μ [Debye]			7.33360

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1963.18971374	Eh
Final Single Point Energy	-1963.21527485
CPCM Dielectric	-0.05212918	Eh
Nuclear Repulsion	3127.32424104	Eh
Dispersion correction	-0.025561107	Eh

Report data

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