sulfosulfuron_CONF258_octanol

Title:	sulfosulfuron_CONF258_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425738
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_CONF258_octanol
S	-0.704409	-2.290511	1.301563
S	-0.931175	-0.450988	-1.838408
O	0.554632	-1.705753	0.851854
O	-0.960606	-2.394108	2.731703
O	-1.577551	0.210452	-2.950624
O	-0.300636	-1.738044	-2.035571
O	-1.096884	2.225871	-0.695852
O	5.143475	3.114365	1.817919
O	4.439787	-0.741143	-0.666081
N	-3.327978	0.032590	-0.508378
N	-3.138432	-1.188198	1.355506
N	0.275076	0.505912	-1.235131
N	1.066016	2.342135	-0.056749
N	3.101267	2.728737	0.875535
N	2.744195	0.764073	-0.378155
C	-2.093661	-0.584078	-0.545774
C	-2.034711	-1.312176	0.629531
C	-3.926282	-0.370847	0.668163
C	-0.913977	-3.901996	0.563841
C	-3.948522	0.903116	-1.361405
C	-5.207264	0.099917	0.999361
C	0.175520	-4.840446	1.052510
C	-5.184503	1.361542	-1.044261
C	-5.829675	0.960594	0.146614
C	0.008611	1.725244	-0.672827
C	2.361486	1.913267	0.149653
C	4.352946	2.348324	1.089423
C	4.003372	0.395824	-0.160606
C	4.881379	1.166769	0.583513
C	4.607751	4.297319	2.403405
C	3.545610	-1.560988	-1.415193
H	-1.909072	-4.247832	0.847509
H	-0.884304	-3.771941	-0.517627
H	-3.430912	1.191191	-2.258423
H	-5.656130	-0.232752	1.924354
H	0.154410	-4.963118	2.134183
H	1.166175	-4.500619	0.754771
H	0.012927	-5.819963	0.605015
H	-5.665427	2.046814	-1.726878
H	-6.814964	1.341489	0.376548
H	0.840298	3.236175	0.361616
H	5.902793	0.864695	0.764887
H	5.424454	4.739856	2.968052
H	3.783799	4.073150	3.081241
H	4.269314	5.006533	1.647672
H	4.139611	-2.405442	-1.755596
H	3.144401	-1.037270	-2.283648
H	2.726231	-1.929758	-0.797913
H	1.215495	0.102146	-1.109935

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	1.784667
S1	C17	1.782826
S1	O3	1.459234
S1	O4	1.456595
S2	C16	1.743557
S2	N12	1.653675
S2	O6	1.446709
S2	O5	1.446489
O7	C25	1.213786
O8	C30	1.424491
O8	C27	1.320023
O9	C31	1.425786
O9	C28	1.318581
N10	C16	1.380296
N10	C18	1.380209
N10	C20	1.367679
N11	C18	1.327106
N11	C17	1.326880
N12	C25	1.368927
N12	H49	1.031062
N13	C26	1.380135
N13	C25	1.370479
N13	H41	1.012564
N14	C27	1.325580
N14	C26	1.318777
N15	C28	1.329835
N15	C26	1.321247
C16	C17	1.383815
C18	C21	1.404360
C19	C22	1.518713
C19	H32	1.091001
C19	H33	1.089664
C20	C23	1.355870
C20	H34	1.074964
C21	C24	1.362108
C21	H35	1.080630
C22	H38	1.089101
C22	H37	1.088820
C22	H36	1.088812
C23	C24	1.412512
C23	H39	1.080209
C24	H40	1.081085
C27	C29	1.389697
C28	C29	1.385267
C29	H42	1.080478
C30	H45	1.090255
C30	H44	1.090234
C30	H43	1.087046
C31	H47	1.090625
C31	H48	1.090141
C31	H46	1.087113

Solvation input


CPCM Dielectric	-0.04795590Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2272.21869605	Eh
Nuclear Repulsion	3803.53557477	Eh
Electronic Energy	-6075.75427082	Eh
One Electron Energy	-10685.76787931	Eh
Two Electron Energy	4610.01360849	Eh
Potential Energy	-4536.77552729	Eh
Kinetic Energy	2264.55683125	Eh
Virial Ratio	2.00338338
Dispersion correction	-0.029614036	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.93758	-8.57804	-0.64046
y	-5.57784	6.34753	0.76969
z	4.32886	-4.84830	-0.51944
μ [Debye]			2.86719

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.21869605	Eh
Final Single Point Energy	-2272.24831008
CPCM Dielectric	-0.0479559	Eh
Nuclear Repulsion	3803.53557477	Eh
Dispersion correction	-0.029614036	Eh

Report data

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