orthosulfamuron_CONF381_water

Title:	orthosulfamuron_CONF381_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425851
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_CONF381_water
S	1.876837	0.786546	1.879810
O	1.988586	2.170653	1.482539
O	2.227136	0.356791	3.211462
O	-0.114822	-1.178468	-1.232749
O	0.411722	-1.735772	2.240498
O	-5.419435	-0.479168	-0.936421
O	-2.460635	3.078425	-0.552447
N	2.774770	-0.113791	0.844980
N	1.500353	-2.712489	-0.819352
N	0.272936	0.437797	1.604332
N	-1.558108	-0.979968	1.436371
N	-3.479827	-0.739627	0.245225
N	-1.990658	1.078653	0.449767
C	2.847379	0.224653	-0.534006
C	2.098440	-0.450572	-1.496589
C	1.070159	-1.487578	-1.152071
C	3.713771	1.242761	-0.914274
C	2.224413	-0.086889	-2.833462
C	3.831127	1.597579	-2.247455
C	3.088044	0.928643	-3.209870
C	0.564129	-3.741169	-0.413683
C	2.892360	-3.099250	-0.731098
C	-0.240111	-0.817821	1.782499
C	-2.367208	-0.169509	0.669009
C	-4.286099	0.025286	-0.477038
C	-2.802425	1.828029	-0.287886
C	-3.999757	1.348884	-0.789710
C	-5.736662	-1.840468	-0.654233
C	-1.208549	3.566258	-0.075151
H	2.860087	-1.087928	1.115119
H	4.306119	1.746274	-0.162982
H	1.645971	-0.607486	-3.585741
H	4.509679	2.389186	-2.534269
H	3.180998	1.195630	-4.253738
H	-0.321898	1.129897	1.126973
H	-0.457643	-3.384601	-0.483799
H	0.758853	-4.046616	0.614427
H	0.671425	-4.616404	-1.055584
H	3.550075	-2.358129	-1.175143
H	3.193654	-3.265093	0.305947
H	3.045970	-4.034602	-1.269643
H	-4.662235	1.959279	-1.385302
H	-4.996122	-2.521577	-1.072062
H	-6.696183	-2.021199	-1.130430
H	-5.829027	-2.020317	0.416193
H	-1.146894	3.529731	1.012418
H	-1.155115	4.602725	-0.395662
H	-0.372449	3.020980	-0.514575
H	-1.890404	-1.929338	1.541879

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	1.664335
S1	N8	1.639440
S1	O2	1.444321
S1	O3	1.442462
O4	C16	1.227289
O5	C23	1.215435
O6	C28	1.425974
O6	C25	1.322859
O7	C29	1.426013
O7	C26	1.322990
N8	C14	1.421766
N8	H30	1.014493
N9	C21	1.448884
N9	C22	1.447431
N9	C16	1.340215
N10	C23	1.368041
N10	H35	1.029904
N11	C24	1.378525
N11	C23	1.372302
N11	H49	1.011363
N12	C25	1.325455
N12	C24	1.320056
N13	C26	1.328406
N13	C24	1.322031
C14	C15	1.394060
C14	C17	1.389886
C15	C16	1.500479
C15	C18	1.391174
C17	C19	1.384572
C17	H31	1.081130
C18	C20	1.385224
C18	H32	1.082377
C19	C20	1.387765
C19	H33	1.081359
C20	H34	1.081473
C21	H38	1.090681
C21	H37	1.090058
C21	H36	1.084470
C22	H40	1.092586
C22	H41	1.090188
C22	H39	1.085829
C25	C27	1.389844
C26	C27	1.383839
C27	H42	1.079902
C28	H43	1.089445
C28	H45	1.089352
C28	H44	1.086328
C29	H48	1.090635
C29	H46	1.089927
C29	H47	1.086207

Solvation input


CPCM Dielectric	-0.05241270Eh
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	-1800.01780204	Eh
Nuclear Repulsion	3294.06505147	Eh
Electronic Energy	-5094.08285350	Eh
One Electron Energy	-9018.37585717	Eh
Two Electron Energy	3924.29300367	Eh
Potential Energy	-3593.40342308	Eh
Kinetic Energy	1793.38562104	Eh
Virial Ratio	2.00369813
Dispersion correction	-0.031744796	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.41893	-0.51375	-0.09482
y	-11.32381	9.64755	-1.67626
z	-12.36448	9.64331	-2.72117
μ [Debye]			8.12723

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1800.01780204	Eh
Final Single Point Energy	-1800.04954683
CPCM Dielectric	-0.0524127	Eh
Nuclear Repulsion	3294.06505147	Eh
Dispersion correction	-0.031744796	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License