sulfosulfuron_CONF267_water

Title:	sulfosulfuron_CONF267_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425683
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_CONF267_water
S	-0.870414	-1.263862	2.172195
S	-1.395521	1.763902	0.387538
O	0.396983	-0.738008	1.666874
O	-1.352940	-0.799913	3.468690
O	-1.053579	1.948103	1.782668
O	-2.125312	2.794995	-0.317142
O	-0.893238	0.789136	-2.294699
O	4.007262	1.524267	1.563633
O	5.672462	-0.910445	-2.017289
N	-3.367865	0.030877	-0.569583
N	-3.026060	-1.812001	0.652994
N	0.057898	1.491301	-0.364569
N	1.323759	0.469647	-2.032275
N	2.650665	1.017033	-0.206208
N	3.489671	-0.223498	-2.030840
C	-2.275018	0.270195	0.238868
C	-2.115040	-0.897056	0.958317
C	-3.789968	-1.250017	-0.280268
C	-0.783192	-3.046483	2.171560
C	-3.981500	0.786320	-1.528809
C	-4.892244	-1.790828	-0.956936
C	0.315810	-3.492213	3.121977
C	-5.046105	0.266345	-2.189126
C	-5.515406	-1.034316	-1.904332
C	0.101268	0.914941	-1.606212
C	2.540490	0.423358	-1.380285
C	3.841210	0.955488	0.382676
C	4.672910	-0.271863	-1.433257
C	4.922444	0.317050	-0.199598
C	2.894046	2.161014	2.189756
C	5.441202	-1.593082	-3.247032
H	-1.757382	-3.429594	2.470697
H	-0.580489	-3.360947	1.147741
H	-3.597951	1.771868	-1.722216
H	-5.211311	-2.793253	-0.711175
H	0.125299	-3.177656	4.146415
H	1.294575	-3.128923	2.815038
H	0.348226	-4.580208	3.110831
H	-5.525977	0.871873	-2.943437
H	-6.366578	-1.426884	-2.442202
H	1.305521	0.027567	-2.942898
H	5.889566	0.267994	0.279003
H	2.512784	2.988261	1.591075
H	3.271418	2.549086	3.131695
H	2.089838	1.454098	2.392943
H	5.156169	-0.906451	-4.043306
H	4.678277	-2.363788	-3.141937
H	6.387433	-2.061997	-3.502679
H	0.916830	1.492479	0.204103

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	1.784754
S1	C17	1.776834
S1	O3	1.462247
S1	O4	1.459102
S2	C16	1.739764
S2	N12	1.659037
S2	O5	1.448186
S2	O6	1.446486
O7	C25	1.216094
O8	C30	1.427139
O8	C27	1.321265
O9	C31	1.425392
O9	C28	1.322114
N10	C16	1.380283
N10	C18	1.379334
N10	C20	1.366513
N11	C18	1.330549
N11	C17	1.326764
N12	C25	1.369580
N12	H49	1.030123
N13	C26	1.381184
N13	C25	1.369051
N13	H41	1.012424
N14	C27	1.329650
N14	C26	1.320244
N15	C28	1.326461
N15	C26	1.320072
C16	C17	1.380462
C18	C21	1.401916
C19	C22	1.519794
C19	H33	1.090037
C19	H32	1.088716
C20	C23	1.356384
C20	H34	1.075091
C21	C24	1.363158
C21	H35	1.080305
C22	H38	1.088535
C22	H36	1.088446
C22	H37	1.088197
C23	C24	1.411761
C23	H39	1.079781
C24	H40	1.080698
C27	C29	1.384093
C28	C29	1.389604
C29	H42	1.080181
C30	H43	1.090008
C30	H45	1.089847
C30	H44	1.086397
C31	H47	1.089535
C31	H46	1.089384
C31	H48	1.086549

Solvation input


CPCM Dielectric	-0.05916309Eh
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	-2272.21659461	Eh
Nuclear Repulsion	3815.14874979	Eh
Electronic Energy	-6087.36534441	Eh
One Electron Energy	-10709.53567717	Eh
Two Electron Energy	4622.17033276	Eh
Potential Energy	-4536.75997166	Eh
Kinetic Energy	2264.54337705	Eh
Virial Ratio	2.00338842
Dispersion correction	-0.029195898	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.95857	-10.79452	0.16404
y	-14.77036	11.92687	-2.84350
z	-0.61774	-2.30325	-2.92099
μ [Debye]			10.36997

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.21659461	Eh
Final Single Point Energy	-2272.24579051
CPCM Dielectric	-0.05916309	Eh
Nuclear Repulsion	3815.14874979	Eh
Dispersion correction	-0.029195898	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License