sulfosulfuron_CONF249_water

Title:	sulfosulfuron_CONF249_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425701
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_CONF249_water
S	-0.588576	-1.906208	1.575033
S	-1.376438	1.543396	0.778930
O	-0.515284	-3.326800	1.254063
O	0.588181	-1.078614	1.318809
O	-0.967589	1.402549	2.161209
O	-2.205346	2.665398	0.398029
O	-0.941842	1.340573	-2.094153
O	5.537668	-0.624015	-2.248406
O	4.015165	1.162260	1.753990
N	-3.300452	0.018725	-0.537326
N	-2.803784	-2.074734	0.079857
N	0.047761	1.570949	-0.069211
N	1.287243	1.013027	-1.958187
N	3.409151	0.204932	-2.115222
N	2.646144	1.119936	-0.078002
C	-2.186270	0.083316	0.275946
C	-1.929845	-1.232843	0.616015
C	-3.637706	-1.316623	-0.624846
C	-1.111980	-1.726827	3.273164
C	-4.001437	0.976479	-1.217643
C	-4.737252	-1.710353	-1.402067
C	-0.004860	-2.164864	4.214503
C	-5.063804	0.599813	-1.971445
C	-5.445579	-0.756145	-2.068289
C	0.067250	1.316688	-1.416055
C	2.500672	0.769495	-1.342462
C	4.578954	-0.047776	-1.543038
C	3.820300	0.850681	0.484545
C	4.855784	0.256621	-0.215901
C	5.276200	-1.003784	-3.597698
C	2.955116	1.776618	2.485042
H	-1.381900	-0.683161	3.424598
H	-2.010133	-2.336692	3.380505
H	-3.686032	1.999738	-1.126066
H	-4.985813	-2.760392	-1.453571
H	-0.371137	-2.075541	5.235679
H	0.876851	-1.533408	4.122663
H	0.283378	-3.202403	4.055631
H	-5.611034	1.364677	-2.502138
H	-6.295960	-1.031320	-2.675804
H	1.253882	0.787320	-2.944682
H	5.810949	0.039598	0.239427
H	6.191354	-1.469937	-3.952176
H	5.048058	-0.141807	-4.223753
H	4.460821	-1.723694	-3.661865
H	2.659246	2.728475	2.043888
H	3.350636	1.953783	3.481302
H	2.086040	1.122245	2.559147
H	0.929650	1.465861	0.455161

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	1.785995
S1	C17	1.781050
S1	O4	1.461273
S1	O3	1.458244
S2	C16	1.743747
S2	N12	1.657844
S2	O5	1.448341
S2	O6	1.446051
O7	C25	1.215999
O8	C30	1.425896
O8	C27	1.322395
O9	C31	1.426736
O9	C28	1.321569
N10	C16	1.380936
N10	C18	1.380056
N10	C20	1.368029
N11	C18	1.329197
N11	C17	1.326656
N12	C25	1.370772
N12	H49	1.031377
N13	C26	1.382330
N13	C25	1.369124
N13	H41	1.012536
N14	C27	1.326535
N14	C26	1.319554
N15	C28	1.329511
N15	C26	1.320163
C16	C17	1.383357
C18	C21	1.402889
C19	C22	1.517798
C19	H33	1.090934
C19	H32	1.088590
C20	C23	1.355994
C20	H34	1.074675
C21	C24	1.362385
C21	H35	1.080286
C22	H36	1.088549
C22	H38	1.088489
C22	H37	1.088387
C23	C24	1.412003
C23	H39	1.079867
C24	H40	1.080714
C27	C29	1.389455
C28	C29	1.384109
C29	H42	1.080168
C30	H45	1.089601
C30	H44	1.089494
C30	H43	1.086490
C31	H48	1.090408
C31	H46	1.090040
C31	H47	1.086443

Solvation input


CPCM Dielectric	-0.05726343Eh
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	-2272.21677179	Eh
Nuclear Repulsion	3832.02830085	Eh
Electronic Energy	-6104.24507264	Eh
One Electron Energy	-10743.00851690	Eh
Two Electron Energy	4638.76344426	Eh
Potential Energy	-4536.74863083	Eh
Kinetic Energy	2264.53185904	Eh
Virial Ratio	2.00339360
Dispersion correction	-0.030162040	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.11230	-8.85941	-0.74712
y	-4.87712	5.39806	0.52094
z	5.69594	-6.36223	-0.66629
μ [Debye]			2.86842

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.21677179	Eh
Final Single Point Energy	-2272.24693383
CPCM Dielectric	-0.05726343	Eh
Nuclear Repulsion	3832.02830085	Eh
Dispersion correction	-0.030162040	Eh

Report data

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