sulfosulfuron_CONF250_gas

Title:	sulfosulfuron_CONF250_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425791
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_CONF250_gas
S	-0.570505	-0.527980	-2.405209
S	-1.437890	1.940552	0.083830
O	-1.038767	-0.034726	-3.682845
O	0.571502	0.081392	-1.735070
O	-2.288293	2.658763	1.000607
O	-1.011284	2.531738	-1.158139
O	-1.025354	0.198037	2.423602
O	3.898966	1.903511	-1.084040
O	5.370126	-1.713457	1.427231
N	-3.342980	-0.084645	0.355165
N	-2.799630	-1.520763	-1.269195
N	-0.026107	1.495331	0.845830
N	1.201601	-0.013003	2.119565
N	2.551463	0.995443	0.519957
N	3.286642	-0.855257	1.785842
C	-2.217574	0.411102	-0.267300
C	-1.927834	-0.513732	-1.248316
C	-3.661066	-1.260325	-0.298420
C	-0.241619	-2.287234	-2.548192
C	-4.063691	0.358022	1.428273
C	-4.780450	-2.002024	0.115651
C	0.331641	-2.888355	-1.279982
C	-5.141402	-0.359142	1.832095
C	-5.515025	-1.550507	1.169196
C	-0.029216	0.550086	1.837420
C	2.398115	0.057225	1.435093
C	3.702905	1.004104	-0.143957
C	4.439094	-0.822470	1.131268
C	4.717996	0.099344	0.130648
C	2.841383	2.798406	-1.415626
C	5.093817	-2.671241	2.435394
H	-1.172281	-2.762747	-2.854423
H	0.461570	-2.345971	-3.382627
H	-3.731385	1.262383	1.905871
H	-5.018095	-2.910267	-0.417892
H	0.548126	-3.943240	-1.445431
H	-0.372518	-2.825983	-0.451299
H	1.257643	-2.397540	-0.987930
H	-5.705817	-0.002171	2.680321
H	-6.380891	-2.102265	1.507101
H	1.168035	-0.730808	2.827754
H	5.656091	0.107262	-0.402575
H	3.236027	3.433530	-2.203586
H	2.559248	3.420175	-0.564689
H	1.965276	2.266711	-1.785676
H	4.899965	-2.201462	3.399955
H	5.986034	-3.287814	2.506216
H	4.239573	-3.297766	2.176830
H	0.848569	1.622108	0.320440

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	1.795434
S1	C17	1.783521
S1	O4	1.457601
S1	O3	1.447385
S2	C16	1.752260
S2	N12	1.664932
S2	O5	1.442045
S2	O6	1.440132
O7	C25	1.208238
O8	C30	1.424524
O8	C27	1.315724
O9	C31	1.417776
O9	C28	1.322223
N10	C18	1.382236
N10	C16	1.378320
N10	C20	1.366360
N11	C17	1.332132
N11	C18	1.323746
N12	C25	1.369945
N12	H49	1.028185
N13	C25	1.382601
N13	C26	1.380246
N13	H41	1.008911
N14	C27	1.329163
N14	C26	1.319561
N15	C28	1.325778
N15	C26	1.321033
C16	C17	1.379007
C18	C21	1.405202
C19	C22	1.516024
C19	H33	1.092798
C19	H32	1.089046
C20	C23	1.356045
C20	H34	1.075359
C21	C24	1.361406
C21	H35	1.079837
C22	H36	1.089505
C22	H37	1.089241
C22	H38	1.087968
C23	C24	1.413641
C23	H39	1.079574
C24	H40	1.080898
C27	C29	1.387230
C28	C29	1.388801
C29	H42	1.079079
C30	H44	1.091004
C30	H45	1.089587
C30	H43	1.086281
C31	H48	1.090469
C31	H46	1.090252
C31	H47	1.086844

Total SCF energy

	Value	Units
Total Energy	-2272.18306586	Eh
Nuclear Repulsion	3882.05188898	Eh
Electronic Energy	-6154.23495484	Eh
One Electron Energy	-10841.31625792	Eh
Two Electron Energy	4687.08130308	Eh
Potential Energy	-4536.82067379	Eh
Kinetic Energy	2264.63760793	Eh
Virial Ratio	2.00333186
Dispersion correction	-0.031676228	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.60342	-10.31297	0.29045
y	-15.97016	13.70456	-2.26560
z	2.83554	-1.35084	1.48470
μ [Debye]			6.92454

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.18306586	Eh
Final Single Point Energy	-2272.21474209
Nuclear Repulsion	3882.05188898	Eh
Dispersion correction	-0.031676228	Eh

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