orthosulfamuron_CONF440_water

Title:	orthosulfamuron_CONF440_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425821
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_CONF440_water
S	1.590316	0.899598	2.009613
O	1.847197	2.301754	2.241159
O	1.360581	0.011406	3.127030
O	4.106630	1.139372	-1.287265
O	0.882938	2.003446	-0.643270
O	-5.632009	0.148811	-1.193522
O	-3.336437	-1.373511	2.542305
N	2.846902	0.361425	1.104492
N	2.627218	0.601141	-2.900094
N	0.223142	0.690618	1.088170
N	-1.223160	1.186689	-0.655823
N	-3.420346	0.667361	-0.933964
N	-2.261026	-0.113652	0.966666
C	2.784792	-0.864170	0.402969
C	2.941612	-0.885037	-0.989841
C	3.248100	0.374108	-1.736287
C	2.593167	-2.052929	1.097098
C	2.946889	-2.111819	-1.648133
C	2.567632	-3.260135	0.417935
C	2.756059	-3.295324	-0.954991
C	2.979219	1.795800	-3.643434
C	1.365441	-0.001210	-3.287008
C	0.023750	1.340361	-0.099104
C	-2.347237	0.546454	-0.175606
C	-4.516105	0.067939	-0.488812
C	-3.368846	-0.706601	1.401201
C	-4.560041	-0.650773	0.700054
C	-5.629565	0.881876	-2.415903
C	-2.115509	-1.428913	3.275959
H	3.313921	1.111617	0.599580
H	2.492737	-2.045078	2.172396
H	3.107254	-2.145488	-2.717709
H	2.423624	-4.177287	0.972459
H	2.763419	-4.237920	-1.484387
H	-0.572224	0.164465	1.479761
H	2.657370	1.672775	-4.675454
H	4.053519	1.957900	-3.645368
H	2.489023	2.681043	-3.232562
H	0.984423	-0.673561	-2.525814
H	0.622483	0.782727	-3.440338
H	1.464035	-0.558188	-4.218946
H	-5.460654	-1.131050	1.052937
H	-5.380414	1.930530	-2.257367
H	-6.642694	0.810708	-2.801344
H	-4.939780	0.452992	-3.141923
H	-2.330578	-2.020979	4.160787
H	-1.788007	-0.437184	3.589076
H	-1.325897	-1.920996	2.707639
H	-1.348218	1.671823	-1.534325

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	1.661895
S1	N8	1.639476
S1	O3	1.445781
S1	O2	1.444175
O4	C16	1.234635
O5	C23	1.214085
O6	C28	1.425344
O6	C25	1.322270
O7	C29	1.425476
O7	C26	1.322096
N8	C14	1.413533
N8	H30	1.017758
N9	C22	1.450728
N9	C21	1.450403
N9	C16	1.338464
N10	C23	1.368043
N10	H35	1.030916
N11	C24	1.379876
N11	C23	1.374167
N11	H49	1.011316
N12	C25	1.325954
N12	C24	1.319579
N13	C26	1.329539
N13	C24	1.322103
C14	C15	1.401766
C14	C17	1.389850
C15	C16	1.495514
C15	C18	1.392254
C17	C19	1.385374
C17	H31	1.080006
C18	C20	1.384755
C18	H32	1.082055
C19	C20	1.386243
C19	H33	1.081389
C20	H34	1.081111
C21	H38	1.092137
C21	H36	1.088020
C21	H37	1.086462
C22	H40	1.090896
C22	H41	1.090162
C22	H39	1.084734
C25	C27	1.389921
C26	C27	1.383354
C27	H42	1.079952
C28	H43	1.089443
C28	H45	1.089426
C28	H44	1.086306
C29	H47	1.090333
C29	H48	1.090239
C29	H46	1.086148

Solvation input


CPCM Dielectric	-0.05629820Eh
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	-1800.02372376	Eh
Nuclear Repulsion	3218.66615921	Eh
Electronic Energy	-5018.68988297	Eh
One Electron Energy	-8866.11779037	Eh
Two Electron Energy	3847.42790740	Eh
Potential Energy	-3593.40115662	Eh
Kinetic Energy	1793.37743286	Eh
Virial Ratio	2.00370602
Dispersion correction	-0.029236637	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.97309	1.35069	-3.62239
y	-6.33537	3.61736	-2.71801
z	-18.00722	14.79852	-3.20870
μ [Debye]			14.10756

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1800.02372376	Eh
Final Single Point Energy	-1800.0529604
CPCM Dielectric	-0.0562982	Eh
Nuclear Repulsion	3218.66615921	Eh
Dispersion correction	-0.029236637	Eh

Report data

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