orthosulfamuron_CONF391_water

Title:	orthosulfamuron_CONF391_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425843
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_CONF391_water
S	1.766741	0.920282	2.305294
O	2.700777	2.008793	2.456003
O	1.320823	0.193750	3.473216
O	3.844536	0.012272	-1.153638
O	1.290677	2.471946	-0.178139
O	-4.140159	-0.872110	-2.131584
O	-3.136047	-1.154740	2.388480
N	2.428598	-0.114703	1.203927
N	2.427074	0.586293	-2.801344
N	0.340420	1.433421	1.608150
N	-0.839618	1.742919	-0.372186
N	-2.508309	0.464211	-1.248929
N	-2.004442	0.321233	1.052703
C	1.600693	-0.939525	0.410451
C	1.677658	-0.890259	-0.992013
C	2.716596	-0.044423	-1.655486
C	0.687686	-1.790444	1.022932
C	0.857914	-1.736101	-1.735642
C	-0.156362	-2.581141	0.260119
C	-0.068700	-2.562855	-1.122374
C	3.493828	1.314066	-3.465909
C	1.094280	0.927638	-3.260365
C	0.333338	1.919546	0.319681
C	-1.827250	0.791527	-0.168952
C	-3.431844	-0.474281	-1.089096
C	-2.927828	-0.625858	1.195120
C	-3.692331	-1.078620	0.134401
C	-3.870542	-0.302871	-3.411199
C	-2.368314	-0.696098	3.498391
H	3.230469	0.276079	0.712645
H	0.648684	-1.859191	2.100827
H	0.942120	-1.752313	-2.814193
H	-0.865973	-3.231018	0.753956
H	-0.705122	-3.197911	-1.722447
H	-0.515093	0.942962	1.907367
H	3.201880	1.490765	-4.498728
H	4.417523	0.742116	-3.470669
H	3.680525	2.280226	-2.992848
H	0.976650	2.012450	-3.268014
H	0.928377	0.561603	-4.273277
H	0.324216	0.508525	-2.624227
H	-4.442276	-1.846890	0.251493
H	-4.543856	-0.803356	-4.101147
H	-2.841667	-0.480784	-3.722460
H	-4.072374	0.767448	-3.426896
H	-1.310220	-0.932085	3.381717
H	-2.749007	-1.234256	4.361546
H	-2.491307	0.373927	3.662996
H	-0.818321	2.125504	-1.308507

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	1.668446
S1	N8	1.649927
S1	O3	1.445937
S1	O2	1.442218
O4	C16	1.235846
O5	C23	1.212216
O6	C28	1.426233
O6	C25	1.321650
O7	C29	1.425366
O7	C26	1.321809
N8	C14	1.412573
N8	H30	1.018364
N9	C21	1.452331
N9	C22	1.450364
N9	C16	1.339633
N10	C23	1.377142
N10	H35	1.030526
N11	C24	1.386314
N11	C23	1.373209
N11	H49	1.011693
N12	C25	1.326360
N12	C24	1.318077
N13	C26	1.330378
N13	C24	1.320990
C14	C15	1.405438
C14	C17	1.390244
C15	C16	1.495001
C15	C18	1.392987
C17	C19	1.385461
C17	H31	1.080789
C18	C20	1.385003
C18	H32	1.081955
C19	C20	1.385390
C19	H33	1.081556
C20	H34	1.080933
C21	H38	1.091837
C21	H36	1.087737
C21	H37	1.086445
C22	H39	1.091198
C22	H40	1.089723
C22	H41	1.083202
C25	C27	1.389253
C26	C27	1.383685
C27	H42	1.079985
C28	H44	1.089550
C28	H45	1.089296
C28	H43	1.086216
C29	H46	1.090351
C29	H48	1.089576
C29	H47	1.086084

Solvation input


CPCM Dielectric	-0.05666440Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1800.01716566	Eh
Nuclear Repulsion	3381.98419228	Eh
Electronic Energy	-5182.00135794	Eh
One Electron Energy	-9191.98937781	Eh
Two Electron Energy	4009.98801988	Eh
Potential Energy	-3593.39667597	Eh
Kinetic Energy	1793.37951031	Eh
Virial Ratio	2.00370120
Dispersion correction	-0.035975653	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.89983	2.43227	-4.46756
y	-4.15260	2.63778	-1.51482
z	-19.85922	16.12686	-3.73236
μ [Debye]			15.28978

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1800.01716566	Eh
Final Single Point Energy	-1800.05314131
CPCM Dielectric	-0.0566644	Eh
Nuclear Repulsion	3381.98419228	Eh
Dispersion correction	-0.035975653	Eh

Report data

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