sulfosulfuron_CONF241_gas

Title:	sulfosulfuron_CONF241_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425798
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_CONF241_gas
S	-0.948428	-0.956518	2.378439
S	-1.341252	1.860708	0.168486
O	0.324564	-0.480535	1.850749
O	-1.458447	-0.471907	3.643244
O	-0.999813	2.248115	1.512023
O	-2.019946	2.766436	-0.725326
O	-0.826004	0.480521	-2.367252
O	3.985496	1.428093	1.569477
O	5.826377	-0.791531	-2.069085
N	-3.371276	0.076958	-0.545704
N	-3.120328	-1.594333	0.917327
N	0.102712	1.391226	-0.505248
N	1.399416	0.257606	-2.062083
N	2.677446	0.876299	-0.219901
N	3.608273	-0.262304	-2.066085
C	-2.279677	0.382995	0.238393
C	-2.173013	-0.678550	1.112411
C	-3.850213	-1.136293	-0.087767
C	-0.883516	-2.750934	2.435049
C	-3.944241	0.721214	-1.604788
C	-4.974163	-1.713784	-0.701070
C	-0.296051	-3.371198	1.183772
C	-5.029000	0.164641	-2.198830
C	-5.559422	-1.064107	-1.744790
C	0.147065	0.703431	-1.686301
C	2.611934	0.302633	-1.407750
C	3.864636	0.880003	0.379461
C	4.787615	-0.243120	-1.462539
C	4.990527	0.325540	-0.211589
C	2.828398	1.954178	2.214437
C	5.632605	-1.375558	-3.346799
H	-0.267442	-2.948128	3.316003
H	-1.893406	-3.101382	2.643317
H	-3.495917	1.646894	-1.918882
H	-5.336500	-2.657406	-0.320780
H	-0.921160	-3.186591	0.311835
H	-0.227389	-4.450815	1.313660
H	0.703994	-2.992653	0.983122
H	-5.477197	0.680798	-3.034424
H	-6.426678	-1.486442	-2.232586
H	1.417509	-0.222754	-2.948881
H	5.955385	0.330995	0.271393
H	2.396005	2.783232	1.652476
H	3.175533	2.322428	3.175642
H	2.068194	1.190332	2.371691
H	5.299680	-0.641516	-4.081293
H	4.907303	-2.188989	-3.315417
H	6.603198	-1.766467	-3.640354
H	0.934576	1.374451	0.096842

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	1.796482
S1	C17	1.783172
S1	O3	1.457918
S1	O4	1.447307
S2	C16	1.751903
S2	N12	1.661133
S2	O6	1.442175
S2	O5	1.439360
O7	C25	1.208407
O8	C30	1.425347
O8	C27	1.315731
O9	C31	1.418164
O9	C28	1.321998
N10	C18	1.382413
N10	C16	1.378425
N10	C20	1.365655
N11	C17	1.331962
N11	C18	1.323913
N12	C25	1.367448
N12	H49	1.027030
N13	C25	1.381432
N13	C26	1.378542
N13	H41	1.008704
N14	C27	1.329913
N14	C26	1.320746
N15	C28	1.324947
N15	C26	1.321079
C16	C17	1.379189
C18	C21	1.404600
C19	C22	1.515103
C19	H32	1.092938
C19	H33	1.089067
C20	C23	1.356231
C20	H34	1.075422
C21	C24	1.361602
C21	H35	1.079968
C22	H37	1.089568
C22	H36	1.088630
C22	H38	1.087955
C23	C24	1.413266
C23	H39	1.079591
C24	H40	1.080946
C27	C29	1.387227
C28	C29	1.389037
C29	H42	1.079005
C30	H43	1.090914
C30	H45	1.089082
C30	H44	1.086290
C31	H46	1.090476
C31	H47	1.090283
C31	H48	1.086754

Total SCF energy

	Value	Units
Total Energy	-2272.18537173	Eh
Nuclear Repulsion	3829.82052995	Eh
Electronic Energy	-6102.00590168	Eh
One Electron Energy	-10737.00323191	Eh
Two Electron Energy	4634.99733024	Eh
Potential Energy	-4536.82712312	Eh
Kinetic Energy	2264.64175139	Eh
Virial Ratio	2.00333104
Dispersion correction	-0.030104877	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.62801	-9.38453	0.24349
y	-15.17791	13.24230	-1.93561
z	-4.54537	2.71919	-1.82618
μ [Debye]			6.79226

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.18537173	Eh
Final Single Point Energy	-2272.2154766
Nuclear Repulsion	3829.82052995	Eh
Dispersion correction	-0.030104877	Eh

Report data

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