sulfosulfuron_CONF235_water

Title:	sulfosulfuron_CONF235_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425713
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_CONF235_water
S	-0.528076	-1.710593	1.825878
S	-1.297819	1.639933	0.617067
O	-0.452098	-3.151663	1.616980
O	0.641517	-0.896396	1.506892
O	-0.887324	1.689296	2.004296
O	-2.096371	2.717902	0.076893
O	-0.881605	1.038696	-2.200743
O	5.657114	-0.751018	-2.222380
O	4.085040	1.301406	1.630099
N	-3.260566	-0.022190	-0.461601
N	-2.749220	-2.032408	0.376972
N	0.122037	1.520770	-0.227669
N	1.351386	0.745561	-2.041732
N	3.500405	0.007060	-2.143196
N	2.711470	1.058576	-0.183605
C	-2.138842	0.136922	0.328812
C	-1.874870	-1.133676	0.812141
C	-3.593596	-1.359782	-0.396567
C	-1.037177	-1.392256	3.506747
C	-3.975946	0.850236	-1.235068
C	-4.700856	-1.843039	-1.109521
C	-2.270258	-2.171416	3.912524
C	-5.046436	0.387459	-1.927059
C	-5.423034	-0.972434	-1.868321
C	0.131661	1.101686	-1.531465
C	2.574074	0.600186	-1.414301
C	4.679776	-0.157176	-1.558869
C	3.895728	0.877196	0.392969
C	4.948613	0.261787	-0.261623
C	5.417203	-1.208857	-3.551406
C	3.004441	1.924970	2.323070
H	-0.165305	-1.668997	4.106115
H	-1.177861	-0.315794	3.595126
H	-3.666025	1.878949	-1.259879
H	-4.943530	-2.893464	-1.038606
H	-2.477898	-1.959614	4.960287
H	-2.125180	-3.245175	3.814515
H	-3.148623	-1.878096	3.339953
H	-5.606437	1.086823	-2.529789
H	-6.280194	-1.316902	-2.429212
H	1.317321	0.411216	-2.996763
H	5.912013	0.116131	0.204627
H	4.625797	-1.957103	-3.583310
H	6.349434	-1.662066	-3.876949
H	5.165593	-0.387334	-4.221542
H	2.657792	2.821364	1.809253
H	3.402087	2.203222	3.295057
H	2.170499	1.238049	2.464572
H	1.004359	1.463140	0.304247

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	1.784893
S1	C17	1.781671
S1	O4	1.460348
S1	O3	1.458113
S2	C16	1.746268
S2	N12	1.656433
S2	O5	1.447531
S2	O6	1.446199
O7	C25	1.215981
O8	C30	1.426003
O8	C27	1.322152
O9	C31	1.427142
O9	C28	1.321470
N10	C16	1.381425
N10	C18	1.379960
N10	C20	1.367899
N11	C18	1.328066
N11	C17	1.327245
N12	C25	1.369528
N12	H49	1.031866
N13	C26	1.381944
N13	C25	1.369280
N13	H41	1.012438
N14	C27	1.326396
N14	C26	1.319536
N15	C28	1.329588
N15	C26	1.320459
C16	C17	1.384813
C18	C21	1.402806
C19	C22	1.514013
C19	H32	1.093613
C19	H33	1.089208
C20	C23	1.356084
C20	H34	1.074671
C21	C24	1.362084
C21	H35	1.080422
C22	H36	1.088936
C22	H38	1.088760
C22	H37	1.087939
C23	C24	1.412298
C23	H39	1.079812
C24	H40	1.080731
C27	C29	1.389479
C28	C29	1.384119
C29	H42	1.080159
C30	H45	1.089628
C30	H43	1.089593
C30	H44	1.086477
C31	H46	1.089814
C31	H48	1.089652
C31	H47	1.086419

Solvation input


CPCM Dielectric	-0.05747568Eh
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	-2272.21709053	Eh
Nuclear Repulsion	3828.39977682	Eh
Electronic Energy	-6100.61686735	Eh
One Electron Energy	-10735.78598057	Eh
Two Electron Energy	4635.16911322	Eh
Potential Energy	-4536.75149732	Eh
Kinetic Energy	2264.53440680	Eh
Virial Ratio	2.00339261
Dispersion correction	-0.030362741	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.97754	-3.90541	-0.92787
y	-5.34475	5.66325	0.31850
z	5.01009	-5.66611	-0.65603
μ [Debye]			2.99971

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.21709053	Eh
Final Single Point Energy	-2272.24745327
CPCM Dielectric	-0.05747568	Eh
Nuclear Repulsion	3828.39977682	Eh
Dispersion correction	-0.030362741	Eh

Report data

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