sulfosulfuron_CONF256_gas

Title:	sulfosulfuron_CONF256_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425786
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_CONF256_gas
S	-1.007423	1.089108	2.383460
S	-1.138022	-1.661888	-0.005491
O	0.278432	0.616536	1.889190
O	-1.182539	2.479993	2.744878
O	-1.735498	-2.561216	-0.961903
O	-0.762500	-2.132780	1.307048
O	-0.735140	-0.078068	-2.443393
O	4.173993	-1.146796	1.329946
O	5.908608	1.289845	-2.222194
N	-3.339858	-0.058307	-0.578051
N	-3.284355	1.503359	1.023942
N	0.255598	-1.026985	-0.632272
N	1.480213	0.242550	-2.139842
N	2.813878	-0.473865	-0.375015
N	3.689469	0.767311	-2.179784
C	-2.211801	-0.290598	0.177899
C	-2.225721	0.708396	1.135498
C	-3.962127	1.041041	-0.012702
C	-1.516055	0.069463	3.769354
C	-3.840638	-0.668601	-1.694010
C	-5.162783	1.519399	-0.564754
C	-0.581376	0.290728	4.947287
C	-4.998153	-0.206068	-2.227471
C	-5.678212	0.895452	-1.658567
C	0.253651	-0.281346	-1.780919
C	2.712082	0.166917	-1.525755
C	4.020551	-0.522980	0.179860
C	4.887847	0.708056	-1.617747
C	5.129873	0.059211	-0.413041
C	3.026691	-1.677346	1.984434
C	5.671900	1.975440	-3.440849
H	-2.540833	0.359880	4.005076
H	-1.507430	-0.964990	3.428023
H	-3.281317	-1.492033	-2.099995
H	-5.631114	2.373941	-0.099212
H	-0.911509	-0.318805	5.786936
H	-0.580316	1.330993	5.266797
H	0.438780	-0.000430	4.704434
H	-5.387252	-0.695260	-3.107839
H	-6.599743	1.244031	-2.103112
H	1.466692	0.778179	-2.994588
H	6.109848	0.021367	0.036843
H	2.549582	-2.462096	1.395280
H	2.293578	-0.902647	2.208353
H	3.395295	-2.107885	2.911502
H	4.960696	2.791976	-3.314209
H	5.298550	1.306032	-4.216161
H	6.635383	2.377357	-3.741949
H	1.094948	-1.003303	-0.040434

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	1.794181
S1	C17	1.785105
S1	O3	1.456383
S1	O4	1.447705
S2	C16	1.751305
S2	N12	1.654730
S2	O6	1.444131
S2	O5	1.442391
O7	C25	1.207436
O8	C30	1.423425
O8	C27	1.317342
O9	C31	1.418165
O9	C28	1.321283
N10	C18	1.383981
N10	C16	1.377655
N10	C20	1.366969
N11	C17	1.328577
N11	C18	1.322023
N12	C25	1.369442
N12	H49	1.027298
N13	C25	1.381212
N13	C26	1.378523
N13	H41	1.008797
N14	C27	1.329044
N14	C26	1.321048
N15	C28	1.324955
N15	C26	1.320421
C16	C17	1.383900
C18	C21	1.405405
C19	C22	1.519904
C19	H32	1.090906
C19	H33	1.089346
C20	C23	1.355861
C20	H34	1.075037
C21	C24	1.360663
C21	H35	1.079956
C22	H36	1.088820
C22	H38	1.088333
C22	H37	1.088227
C23	C24	1.414029
C23	H39	1.079701
C24	H40	1.080901
C27	C29	1.386028
C28	C29	1.389566
C29	H42	1.078971
C30	H43	1.091132
C30	H44	1.089841
C30	H45	1.086595
C31	H47	1.090232
C31	H46	1.090220
C31	H48	1.086507

Total SCF energy

	Value	Units
Total Energy	-2272.18503760	Eh
Nuclear Repulsion	3794.39402610	Eh
Electronic Energy	-6066.57906370	Eh
One Electron Energy	-10666.17622210	Eh
Two Electron Energy	4599.59715840	Eh
Potential Energy	-4536.82471699	Eh
Kinetic Energy	2264.63967939	Eh
Virial Ratio	2.00333181
Dispersion correction	-0.029615985	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.36913	-7.52870	-0.15958
y	1.80078	-1.97562	-0.17484
z	7.12182	-7.83219	-0.71037
μ [Debye]			1.90322

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.1850376	Eh
Final Single Point Energy	-2272.21465359
Nuclear Repulsion	3794.3940261	Eh
Dispersion correction	-0.029615985	Eh

Report data

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