sulfosulfuron_CONF240_gas

Title:	sulfosulfuron_CONF240_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425799
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_CONF240_gas
S	-0.515296	-2.143879	1.368139
S	-1.307261	1.396053	0.961028
O	-0.460781	-3.509476	0.892591
O	0.636850	-1.266942	1.210808
O	-0.880823	1.114231	2.312398
O	-2.128120	2.547808	0.678085
O	-0.909815	1.496877	-1.941989
O	5.728942	0.261847	-2.498752
O	4.085818	0.815602	1.808429
N	-3.265166	0.015842	-0.458479
N	-2.804322	-2.133411	-0.040673
N	0.101294	1.478340	0.092926
N	1.335552	1.267321	-1.862061
N	3.529438	0.773971	-2.180853
N	2.700949	1.063117	0.009144
C	-2.134586	-0.012684	0.329499
C	-1.893331	-1.359726	0.540600
C	-3.636981	-1.303292	-0.646303
C	-1.007175	-2.152182	3.092408
C	-3.954676	1.043621	-1.038672
C	-4.776667	-1.600686	-1.413714
C	-2.210072	-3.038055	3.353157
C	-5.052924	0.757200	-1.780521
C	-5.479811	-0.577233	-1.970721
C	0.095564	1.425377	-1.276643
C	2.573944	1.024691	-1.304876
C	4.729698	0.527460	-1.676058
C	3.907584	0.803836	0.502730
C	4.994244	0.527342	-0.311929
C	5.461004	0.209201	-3.890823
C	2.963305	1.040794	2.653014
H	-0.118689	-2.510457	3.619283
H	-1.170490	-1.113688	3.378967
H	-3.583893	2.040082	-0.879712
H	-5.048465	-2.638230	-1.539549
H	-2.438997	-3.028260	4.418029
H	-2.017821	-4.066361	3.056067
H	-3.094991	-2.691067	2.822048
H	-5.591865	1.575756	-2.233549
H	-6.358367	-0.779176	-2.567109
H	1.309845	1.211228	-2.869087
H	5.974232	0.315266	0.086609
H	5.102162	1.165650	-4.271780
H	4.725320	-0.558765	-4.131600
H	6.408614	-0.036843	-4.362441
H	2.203615	0.269568	2.527299
H	2.515346	2.020317	2.479041
H	3.351497	1.005647	3.667364
H	0.980097	1.247841	0.575150

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	1.793075
S1	C17	1.788490
S1	O4	1.456438
S1	O3	1.447057
S2	C16	1.751524
S2	N12	1.656623
S2	O5	1.444809
S2	O6	1.442361
O7	C25	1.207719
O8	C30	1.418599
O8	C27	1.321312
O9	C31	1.422698
O9	C28	1.317860
N10	C18	1.383343
N10	C16	1.378381
N10	C20	1.366886
N11	C17	1.329049
N11	C18	1.322576
N12	C25	1.370605
N12	H49	1.028574
N13	C25	1.380314
N13	C26	1.379471
N13	H41	1.008915
N14	C27	1.325221
N14	C26	1.320290
N15	C28	1.329218
N15	C26	1.320703
C16	C17	1.384662
C18	C21	1.405791
C19	C22	1.516483
C19	H32	1.093328
C19	H33	1.089614
C20	C23	1.355922
C20	H34	1.075027
C21	C24	1.360928
C21	H35	1.079910
C22	H36	1.089245
C22	H38	1.088834
C22	H37	1.087491
C23	C24	1.413902
C23	H39	1.079688
C24	H40	1.080889
C27	C29	1.389544
C28	C29	1.385983
C29	H42	1.078974
C30	H44	1.090402
C30	H43	1.090271
C30	H45	1.086704
C31	H47	1.091054
C31	H46	1.089827
C31	H48	1.086662

Total SCF energy

	Value	Units
Total Energy	-2272.18503843	Eh
Nuclear Repulsion	3823.39469879	Eh
Electronic Energy	-6095.57973722	Eh
One Electron Energy	-10724.21924822	Eh
Two Electron Energy	4628.63951100	Eh
Potential Energy	-4536.81554728	Eh
Kinetic Energy	2264.63050885	Eh
Virial Ratio	2.00333588
Dispersion correction	-0.030392496	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.13432	-3.52128	-0.38696
y	-5.92978	6.22526	0.29548
z	3.57450	-4.09845	-0.52395
μ [Debye]			1.81800

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.18503843	Eh
Final Single Point Energy	-2272.21543092
Nuclear Repulsion	3823.39469879	Eh
Dispersion correction	-0.030392496	Eh

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