sulfosulfuron_CONF241_octanol

Title:	sulfosulfuron_CONF241_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425754
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_CONF241_octanol
S	-0.889860	-1.187059	2.246543
S	-1.366247	1.805491	0.201797
O	0.302397	-0.412783	1.918171
O	-1.465496	-1.081283	3.580433
O	-1.051819	2.212453	1.552402
O	-2.039227	2.729732	-0.683969
O	-0.827548	0.402413	-2.294046
O	3.932778	1.711631	1.569711
O	5.787324	-1.010204	-1.703148
N	-3.455942	0.080708	-0.462375
N	-3.141535	-1.655722	0.907340
N	0.083206	1.358055	-0.453348
N	1.394231	0.169095	-1.952859
N	2.652999	0.965370	-0.168560
N	3.589400	-0.413754	-1.834853
C	-2.302799	0.330509	0.256158
C	-2.162089	-0.772928	1.074283
C	-3.930685	-1.139730	-0.025075
C	-0.579227	-2.907584	1.875975
C	-4.092586	0.777748	-1.451824
C	-5.106485	-1.673043	-0.576976
C	0.001745	-3.116661	0.493105
C	-5.226598	0.264874	-1.990492
C	-5.750190	-0.971274	-1.550681
C	0.150231	0.637877	-1.614269
C	2.596406	0.253720	-1.279940
C	3.825323	1.012198	0.456918
C	4.753489	-0.359763	-1.202814
C	4.944541	0.352947	-0.024518
C	2.786488	2.396602	2.072661
C	5.612837	-1.765050	-2.898416
H	0.114196	-3.225396	2.659617
H	-1.517526	-3.441715	2.023436
H	-3.665744	1.713320	-1.765763
H	-5.461360	-2.626441	-0.212253
H	-0.662108	-2.761606	-0.295104
H	0.150208	-4.184488	0.336593
H	0.967874	-2.628413	0.381803
H	-5.720964	0.824709	-2.770780
H	-6.657306	-1.357989	-1.993800
H	1.417613	-0.372513	-2.808076
H	5.898279	0.389685	0.481618
H	2.398958	3.119614	1.354224
H	3.127217	2.925665	2.958961
H	1.997471	1.701062	2.358114
H	5.327338	-1.131927	-3.738899
H	4.869887	-2.553118	-2.774055
H	6.580284	-2.216135	-3.103700
H	0.939401	1.449862	0.115134

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	1.787182
S1	C17	1.778838
S1	O3	1.459044
S1	O4	1.456643
S2	C16	1.748044
S2	N12	1.652370
S2	O6	1.446273
S2	O5	1.445205
O7	C25	1.213916
O8	C30	1.426928
O8	C27	1.318735
O9	C31	1.424396
O9	C28	1.319933
N10	C16	1.381459
N10	C18	1.380609
N10	C20	1.367549
N11	C17	1.329101
N11	C18	1.326048
N12	C25	1.367803
N12	H49	1.031829
N13	C26	1.380292
N13	C25	1.371837
N13	H41	1.012562
N14	C27	1.329571
N14	C26	1.320914
N15	C28	1.325704
N15	C26	1.318896
C16	C17	1.380833
C18	C21	1.404109
C19	C22	1.514454
C19	H32	1.093588
C19	H33	1.089700
C20	C23	1.356166
C20	H34	1.075196
C21	C24	1.361961
C21	H35	1.080707
C22	H36	1.089972
C22	H37	1.089400
C22	H38	1.088200
C23	C24	1.412673
C23	H39	1.080121
C24	H40	1.081093
C27	C29	1.385295
C28	C29	1.390265
C29	H42	1.080342
C30	H43	1.090448
C30	H45	1.089866
C30	H44	1.086983
C31	H46	1.090306
C31	H47	1.090180
C31	H48	1.087002

Solvation input


CPCM Dielectric	-0.04934477Eh
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	-2272.21806230	Eh
Nuclear Repulsion	3842.03508590	Eh
Electronic Energy	-6114.25314820	Eh
One Electron Energy	-10762.40238039	Eh
Two Electron Energy	4648.14923219	Eh
Potential Energy	-4536.77998202	Eh
Kinetic Energy	2264.56191972	Eh
Virial Ratio	2.00338085
Dispersion correction	-0.030880170	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.55747	-10.14439	0.41308
y	-13.61484	11.14128	-2.47356
z	-6.49545	3.48097	-3.01449
μ [Debye]			9.96705

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.2180623	Eh
Final Single Point Energy	-2272.24894247
CPCM Dielectric	-0.04934477	Eh
Nuclear Repulsion	3842.0350859	Eh
Dispersion correction	-0.030880170	Eh

Report data

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