sulfosulfuron_CONF276_water

Title:	sulfosulfuron_CONF276_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425679
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H18N6O7S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
sulfosulfuron_CONF276_water
S	-0.350747	-1.592910	1.225864
S	-1.416445	1.702802	0.203419
O	0.533961	-1.945772	0.116074
O	0.083947	-0.562074	2.165265
O	-1.178826	2.118702	1.567933
O	-2.053050	2.622056	-0.715956
O	-0.733823	0.491402	-2.358859
O	5.752840	-1.004705	-1.666478
O	3.858282	1.633849	1.748653
N	-3.551274	0.017906	-0.399175
N	-2.798506	-1.998913	0.204841
N	0.063812	1.249163	-0.374758
N	1.484206	0.340299	-1.977621
N	3.652881	-0.310754	-1.771623
N	2.656020	1.004807	-0.086164
C	-2.302417	0.197320	0.161074
C	-1.899961	-1.073350	0.521547
C	-3.807753	-1.337665	-0.350163
C	-0.765764	-3.071075	2.131406
C	-4.465667	0.897938	-0.911915
C	-5.019107	-1.838615	-0.849350
C	-1.624571	-2.798390	3.347355
C	-5.636982	0.417596	-1.397069
C	-5.923700	-0.965307	-1.373771
C	0.209882	0.684089	-1.619042
C	2.648831	0.342830	-1.234411
C	4.787388	-0.318726	-1.073492
C	3.788495	0.990293	0.598125
C	4.923598	0.325631	0.146260
C	7.006184	-1.138852	-1.007656
C	2.709486	2.345109	2.213046
H	-1.228720	-3.762605	1.429002
H	0.210097	-3.480118	2.407442
H	-4.224865	1.946097	-0.899478
H	-5.198399	-2.902889	-0.802208
H	-1.821900	-3.744978	3.847705
H	-2.585421	-2.358984	3.085645
H	-1.122283	-2.145945	4.057782
H	-6.352023	1.120466	-1.797793
H	-6.864307	-1.324466	-1.766228
H	1.544746	-0.134210	-2.870140
H	5.835148	0.332879	0.723821
H	7.486183	-0.170586	-0.857895
H	7.627495	-1.744635	-1.661145
H	6.899399	-1.646265	-0.047608
H	1.873101	1.674118	2.402523
H	2.405863	3.118314	1.508963
H	3.010761	2.811107	3.146508
H	0.906331	1.390604	0.205574

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C19	1.782475
S1	C17	1.779345
S1	O3	1.462482
S1	O4	1.460841
S2	C16	1.747345
S2	N12	1.652646
S2	O6	1.447599
S2	O5	1.446145
O7	C25	1.214511
O8	C30	1.422291
O8	C27	1.324499
O9	C31	1.428735
O9	C28	1.320132
N10	C18	1.380491
N10	C16	1.380475
N10	C20	1.368749
N11	C17	1.328289
N11	C18	1.328103
N12	C25	1.374368
N12	H49	1.032777
N13	C26	1.381564
N13	C25	1.367725
N13	H41	1.012627
N14	C27	1.332125
N14	C26	1.312968
N15	C26	1.325419
N15	C28	1.323239
C16	C17	1.380766
C18	C21	1.402682
C19	C22	1.513419
C19	H33	1.093534
C19	H32	1.088997
C20	C23	1.355759
C20	H34	1.075536
C21	C24	1.362341
C21	H35	1.080300
C22	H36	1.088723
C22	H37	1.088486
C22	H38	1.087513
C23	C24	1.412505
C23	H39	1.079764
C24	H40	1.080629
C27	C29	1.386198
C28	C29	1.390833
C29	H42	1.079144
C30	H45	1.091129
C30	H43	1.091039
C30	H44	1.086300
C31	H47	1.088929
C31	H46	1.088885
C31	H48	1.085943

Solvation input


CPCM Dielectric	-0.06497519Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2272.21643338	Eh
Nuclear Repulsion	3851.18913897	Eh
Electronic Energy	-6123.40557235	Eh
One Electron Energy	-10782.71202905	Eh
Two Electron Energy	4659.30645670	Eh
Potential Energy	-4536.75036204	Eh
Kinetic Energy	2264.53392866	Eh
Virial Ratio	2.00339253
Dispersion correction	-0.030743919	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.72356	-8.09948	-0.37592
y	-9.35999	7.83940	-1.52058
z	11.25084	-10.10328	1.14756
μ [Debye]			4.93552

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.21643338	Eh
Final Single Point Energy	-2272.2471773
CPCM Dielectric	-0.06497519	Eh
Nuclear Repulsion	3851.18913897	Eh
Dispersion correction	-0.030743919	Eh

Report data

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