orthosulfamuron_CONF376_gas

Title:	orthosulfamuron_CONF376_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425924
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H20N6O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
orthosulfamuron_CONF376_gas
S	1.783856	0.632449	2.001686
O	1.932982	2.032529	1.694143
O	2.057226	0.084752	3.297354
O	0.014702	-1.663758	-1.249163
O	0.248689	-1.919475	2.007106
O	-5.615516	-0.128835	-0.849294
O	-2.318830	3.137485	-0.644935
N	2.717462	-0.229617	0.924463
N	1.859287	-2.871941	-0.723254
N	0.199787	0.314716	1.576496
N	-1.675460	-1.011384	1.248532
N	-3.640809	-0.572117	0.199963
N	-1.979902	1.098271	0.320807
C	2.739211	0.170663	-0.434185
C	2.073323	-0.547346	-1.429243
C	1.221358	-1.745678	-1.127325
C	3.457450	1.313118	-0.773473
C	2.118072	-0.095249	-2.743421
C	3.499105	1.748395	-2.085686
C	2.828875	1.044343	-3.075626
C	1.093624	-4.040384	-0.350197
C	3.285139	-3.085814	-0.809369
C	-0.348490	-0.937832	1.632705
C	-2.453826	-0.114224	0.557498
C	-4.414314	0.269321	-0.466914
C	-2.761096	1.925493	-0.363556
C	-4.026866	1.564030	-0.794226
C	-6.019910	-1.450595	-0.531790
C	-0.998115	3.490196	-0.257819
H	2.631072	-1.224711	1.103247
H	3.985972	1.852223	-0.000943
H	1.583355	-0.643309	-3.508240
H	4.062895	2.636886	-2.335831
H	2.859472	1.381762	-4.102717
H	-0.341501	1.048662	1.106280
H	1.434046	-4.414958	0.615431
H	1.213701	-4.832669	-1.093411
H	0.042400	-3.790440	-0.271842
H	3.803055	-2.206581	-1.180590
H	3.702072	-3.347378	0.166253
H	3.503343	-3.911183	-1.491984
H	-4.663892	2.236805	-1.347029
H	-6.045107	-1.619127	0.545165
H	-5.363486	-2.194416	-0.984047
H	-7.022224	-1.555937	-0.938445
H	-0.868126	3.468578	0.825102
H	-0.851516	4.507220	-0.610752
H	-0.251384	2.841169	-0.717825
H	-2.059371	-1.942769	1.293545

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	N10	1.670633
S1	N8	1.665889
S1	O2	1.441196
S1	O3	1.432989
O4	C16	1.215555
O5	C23	1.208479
O6	C28	1.418236
O6	C25	1.321979
O7	C29	1.420758
O7	C26	1.320492
N8	C14	1.416553
N8	H30	1.014711
N9	C21	1.445915
N9	C22	1.444372
N9	C16	1.355985
N10	C23	1.368446
N10	H35	1.026047
N11	C23	1.383419
N11	C24	1.374146
N11	H49	1.008411
N12	C25	1.323274
N12	C24	1.321524
N13	C26	1.327747
N13	C24	1.323167
C14	C15	1.396096
C14	C17	1.391469
C15	C16	1.500999
C15	C18	1.390488
C17	C19	1.383150
C17	H31	1.080172
C18	C20	1.383572
C18	H32	1.082238
C19	C20	1.387400
C19	H33	1.081595
C20	H34	1.081528
C21	H37	1.092932
C21	H36	1.090243
C21	H38	1.083367
C22	H41	1.093074
C22	H40	1.092743
C22	H39	1.085860
C25	C27	1.390511
C26	C27	1.385029
C27	H42	1.078897
C28	H43	1.090353
C28	H44	1.090275
C28	H45	1.086784
C29	H48	1.091077
C29	H46	1.090909
C29	H47	1.086458

Total SCF energy

	Value	Units
Total Energy	-1799.99137615	Eh
Nuclear Repulsion	3281.69806362	Eh
Electronic Energy	-5081.68943978	Eh
One Electron Energy	-8992.02796931	Eh
Two Electron Energy	3910.33852953	Eh
Potential Energy	-3593.44272056	Eh
Kinetic Energy	1793.45134441	Eh
Virial Ratio	2.00364662
Dispersion correction	-0.031216220	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.04352	-2.25034	-0.20681
y	-10.17417	9.43732	-0.73686
z	-12.64368	10.73159	-1.91209
μ [Debye]			5.23500

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1799.99137615	Eh
Final Single Point Energy	-1800.02259237
Nuclear Repulsion	3281.69806362	Eh
Dispersion correction	-0.031216220	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License