sulfosulfuron_CONF244_octanol

Title:	sulfosulfuron_CONF244_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425751
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_CONF244_octanol
S	-0.715700	-0.522133	-2.517804
S	-1.444167	1.891141	0.026227
O	-1.273452	0.045493	-3.737018
O	0.461000	0.093342	-1.913354
O	-2.257430	2.655246	0.945213
O	-1.041187	2.474668	-1.233131
O	-1.045292	0.216535	2.372032
O	4.022779	1.983476	-0.905328
O	5.408525	-1.665342	1.605429
N	-3.374712	-0.105722	0.350718
N	-2.884839	-1.531010	-1.300849
N	-0.024025	1.437826	0.760958
N	1.173816	-0.057507	2.086296
N	2.581822	0.988098	0.562972
N	3.288859	-0.855848	1.853272
C	-2.263366	0.387777	-0.301797
C	-2.007488	-0.534135	-1.296188
C	-3.716192	-1.275716	-0.297341
C	-0.379113	-2.258645	-2.768924
C	-4.073753	0.339611	1.437458
C	-4.818354	-2.023205	0.145627
C	0.251281	-2.914486	-1.557983
C	-5.137186	-0.381940	1.871649
C	-5.522875	-1.575904	1.222633
C	-0.029515	0.523297	1.781844
C	2.401751	0.039154	1.463517
C	3.782432	1.049670	-0.005730
C	4.478953	-0.788674	1.273183
C	4.801361	0.168019	0.318080
C	2.998455	2.922763	-1.224358
C	5.096760	-2.672548	2.564064
H	-1.312207	-2.733154	-3.071391
H	0.294740	-2.268213	-3.630491
H	-3.749685	1.250569	1.908551
H	-5.070168	-2.933823	-0.379192
H	-0.390203	-2.864789	-0.678761
H	1.214060	-2.469361	-1.313418
H	0.419640	-3.967648	-1.780668
H	-5.683203	-0.022367	2.731451
H	-6.374535	-2.132907	1.587562
H	1.119499	-0.762332	2.811141
H	5.776753	0.218623	-0.143950
H	2.679176	3.486319	-0.347062
H	2.135497	2.439081	-1.682595
H	3.442665	3.606510	-1.943160
H	6.004349	-3.260362	2.676571
H	4.291324	-3.321685	2.219509
H	4.825830	-2.244698	3.529273
H	0.859323	1.601619	0.258509

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	1.786568
S1	C17	1.777978
S1	O4	1.459038
S1	O3	1.455943
S2	C16	1.743213
S2	N12	1.661965
S2	O5	1.445610
S2	O6	1.445296
O7	C25	1.214178
O8	C30	1.425931
O8	C27	1.318725
O9	C31	1.425006
O9	C28	1.320242
N10	C18	1.380389
N10	C16	1.380003
N10	C20	1.366742
N11	C17	1.327978
N11	C18	1.327912
N12	C25	1.370621
N12	H49	1.029362
N13	C26	1.380225
N13	C25	1.370412
N13	H41	1.012486
N14	C27	1.329916
N14	C26	1.320569
N15	C28	1.325647
N15	C26	1.319052
C16	C17	1.379931
C18	C21	1.403468
C19	C22	1.514563
C19	H33	1.093831
C19	H32	1.089637
C20	C23	1.356483
C20	H34	1.075543
C21	C24	1.362487
C21	H35	1.080773
C22	H38	1.089534
C22	H36	1.089497
C22	H37	1.088527
C23	C24	1.412632
C23	H39	1.080133
C24	H40	1.081088
C27	C29	1.385777
C28	C29	1.389759
C29	H42	1.080473
C30	H43	1.090497
C30	H44	1.090241
C30	H45	1.086972
C31	H47	1.090332
C31	H48	1.089994
C31	H46	1.087153

Solvation input


CPCM Dielectric	-0.04936136Eh
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	-2272.21698578	Eh
Nuclear Repulsion	3854.04945877	Eh
Electronic Energy	-6126.26644455	Eh
One Electron Energy	-10786.60132793	Eh
Two Electron Energy	4660.33488338	Eh
Potential Energy	-4536.77752101	Eh
Kinetic Energy	2264.56053523	Eh
Virial Ratio	2.00338099
Dispersion correction	-0.030525918	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.02178	-10.61376	0.40801
y	-15.69743	12.31702	-3.38042
z	2.88712	-0.57453	2.31258
μ [Debye]			10.46213

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.21698578	Eh
Final Single Point Energy	-2272.24751169
CPCM Dielectric	-0.04936136	Eh
Nuclear Repulsion	3854.04945877	Eh
Dispersion correction	-0.030525918	Eh

Report data

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