sulfosulfuron_CONF233_water

Title:	sulfosulfuron_CONF233_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425715
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_CONF233_water
S	-0.603188	-1.718290	1.855024
S	-1.306005	1.616343	0.572130
O	-0.539257	-3.162994	1.666007
O	0.577333	-0.918199	1.536573
O	-0.934775	1.694773	1.969407
O	-2.066909	2.694891	-0.020255
O	-0.840827	0.934747	-2.213704
O	4.079924	1.337271	1.663090
O	5.767861	-0.611823	-2.194214
N	-3.275052	-0.039068	-0.506906
N	-2.813674	-2.036561	0.388654
N	0.131026	1.450724	-0.233612
N	1.391111	0.661330	-2.020781
N	2.725160	1.026810	-0.153657
N	3.573840	0.030507	-2.117069
C	-2.165372	0.120544	0.299930
C	-1.931972	-1.142185	0.818019
C	-3.632702	-1.368622	-0.415449
C	-1.121842	-1.371547	3.526788
C	-3.956319	0.824819	-1.319649
C	-4.733904	-1.850598	-1.138836
C	-2.353430	-2.148807	3.941182
C	-5.018380	0.362398	-2.024733
C	-5.421826	-0.988219	-1.937745
C	0.162466	1.014721	-1.531007
C	2.616200	0.572509	-1.388715
C	3.918063	0.912252	0.422270
C	4.759637	-0.071189	-1.531746
C	5.004286	0.359896	-0.233546
C	2.964845	1.898469	2.354888
C	5.556756	-1.073183	-3.527189
H	-0.251728	-1.633157	4.135386
H	-1.267249	-0.294086	3.593997
H	-3.626446	1.846578	-1.365157
H	-4.997893	-2.894064	-1.045393
H	-2.573521	-1.909733	4.980399
H	-2.198525	-3.223538	3.874379
H	-3.227965	-1.878825	3.351602
H	-5.550098	1.054828	-2.660149
H	-6.272226	-1.332998	-2.508658
H	1.373346	0.322068	-2.974510
H	5.974405	0.268255	0.232359
H	2.166136	1.169123	2.486105
H	2.576369	2.780511	1.846209
H	3.342744	2.188485	3.331257
H	6.512663	-1.474316	-3.852042
H	5.264614	-0.261758	-4.193057
H	4.806173	-1.861849	-3.566625
H	1.003122	1.402054	0.315441

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	1.784384
S1	C17	1.781276
S1	O4	1.461228
S1	O3	1.458418
S2	C16	1.746430
S2	N12	1.655810
S2	O5	1.447876
S2	O6	1.446776
O7	C25	1.216169
O8	C30	1.427210
O8	C27	1.321542
O9	C31	1.426268
O9	C28	1.321993
N10	C16	1.381249
N10	C18	1.379852
N10	C20	1.367836
N11	C18	1.327980
N11	C17	1.327276
N12	C25	1.369058
N12	H49	1.031688
N13	C26	1.381390
N13	C25	1.369063
N13	H41	1.012429
N14	C27	1.329599
N14	C26	1.320466
N15	C28	1.326295
N15	C26	1.319598
C16	C17	1.384694
C18	C21	1.402938
C19	C22	1.514155
C19	H32	1.093586
C19	H33	1.089304
C20	C23	1.356079
C20	H34	1.074653
C21	C24	1.362054
C21	H35	1.080390
C22	H36	1.088838
C22	H38	1.088718
C22	H37	1.087890
C23	C24	1.412268
C23	H39	1.079786
C24	H40	1.080738
C27	C29	1.383861
C28	C29	1.389608
C29	H42	1.080091
C30	H44	1.089801
C30	H43	1.089541
C30	H45	1.086376
C31	H47	1.089558
C31	H48	1.089460
C31	H46	1.086368

Solvation input


CPCM Dielectric	-0.05761203Eh
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	-2272.21723482	Eh
Nuclear Repulsion	3820.68546735	Eh
Electronic Energy	-6092.90270217	Eh
One Electron Energy	-10720.36375426	Eh
Two Electron Energy	4627.46105208	Eh
Potential Energy	-4536.74862625	Eh
Kinetic Energy	2264.53139143	Eh
Virial Ratio	2.00339401
Dispersion correction	-0.030197571	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.07259	-3.94385	-0.87126
y	-4.99164	5.36236	0.37072
z	5.08108	-5.75859	-0.67752
μ [Debye]			2.95937

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.21723482	Eh
Final Single Point Energy	-2272.24743239
CPCM Dielectric	-0.05761203	Eh
Nuclear Repulsion	3820.68546735	Eh
Dispersion correction	-0.030197571	Eh

Report data

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