orthosulfamuron_CONF386_water

Title:	orthosulfamuron_CONF386_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425846
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_CONF386_water
S	1.771302	0.879495	2.319964
O	2.707086	1.963240	2.490623
O	1.328932	0.126363	3.471878
O	3.813919	0.042207	-1.181362
O	1.290706	2.488271	-0.124731
O	-4.126335	-0.823662	-2.154112
O	-3.116748	-1.217212	2.356563
N	2.427247	-0.130561	1.192532
N	2.374061	0.624914	-2.806421
N	0.342792	1.412681	1.640916
N	-0.841788	1.766679	-0.329295
N	-2.504691	0.502019	-1.236953
N	-1.997546	0.302332	1.059729
C	1.595306	-0.948515	0.396315
C	1.655113	-0.877848	-1.006096
C	2.680821	-0.016836	-1.670735
C	0.695687	-1.815363	1.006793
C	0.832383	-1.718867	-1.751937
C	-0.153006	-2.599627	0.242814
C	-0.082192	-2.559984	-1.140251
C	3.428572	1.367399	-3.474204
C	1.034124	0.964905	-3.245395
C	0.333231	1.926614	0.363248
C	-1.824514	0.805003	-0.149428
C	-3.420371	-0.448264	-1.101650
C	-2.913835	-0.655018	1.177699
C	-3.675074	-1.086382	0.105659
C	-3.858965	-0.221054	-3.419009
C	-2.358925	-0.775911	3.480238
H	3.219407	0.275810	0.697758
H	0.671450	-1.900528	2.083947
H	0.905551	-1.721170	-2.831329
H	-0.854346	-3.259158	0.735709
H	-0.721357	-3.190347	-1.742350
H	-0.511529	0.914847	1.930693
H	3.122639	1.556729	-4.500726
H	4.354978	0.800299	-3.498413
H	3.616456	2.328040	-2.990371
H	0.909354	2.049081	-3.234903
H	0.859230	0.614721	-4.262420
H	0.273811	0.530197	-2.607748
H	-4.418010	-1.864156	0.203043
H	-4.069816	0.847649	-3.409010
H	-4.526531	-0.710298	-4.122518
H	-2.827952	-0.382898	-3.731985
H	-2.737243	-1.338383	4.328868
H	-2.494859	0.288553	3.669084
H	-1.297643	-0.996276	3.362781
H	-0.822300	2.171118	-1.256559

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	1.669142
S1	N8	1.649721
S1	O3	1.445616
S1	O2	1.441985
O4	C16	1.235671
O5	C23	1.212576
O6	C28	1.426390
O6	C25	1.321736
O7	C29	1.425373
O7	C26	1.321725
N8	C14	1.412493
N8	H30	1.018556
N9	C21	1.452312
N9	C22	1.450422
N9	C16	1.340048
N10	C23	1.377191
N10	H35	1.030376
N11	C24	1.386695
N11	C23	1.373268
N11	H49	1.011815
N12	C25	1.326580
N12	C24	1.318010
N13	C26	1.330422
N13	C24	1.320863
C14	C15	1.405463
C14	C17	1.390476
C15	C16	1.495046
C15	C18	1.393010
C17	C19	1.385285
C17	H31	1.080787
C18	C20	1.384949
C18	H32	1.081872
C19	C20	1.385444
C19	H33	1.081575
C20	H34	1.080931
C21	H38	1.091891
C21	H36	1.087745
C21	H37	1.086470
C22	H39	1.091382
C22	H40	1.089751
C22	H41	1.083347
C25	C27	1.389123
C26	C27	1.383774
C27	H42	1.079986
C28	H45	1.089557
C28	H43	1.089350
C28	H44	1.086245
C29	H48	1.090264
C29	H47	1.089598
C29	H46	1.086127

Solvation input


CPCM Dielectric	-0.05680088Eh
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	-1800.01732021	Eh
Nuclear Repulsion	3384.10959787	Eh
Electronic Energy	-5184.12691808	Eh
One Electron Energy	-9196.22305966	Eh
Two Electron Energy	4012.09614158	Eh
Potential Energy	-3593.39374476	Eh
Kinetic Energy	1793.37642455	Eh
Virial Ratio	2.00370301
Dispersion correction	-0.036058636	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.11832	2.62049	-4.49783
y	-3.88215	2.41456	-1.46758
z	-19.94114	16.21861	-3.72253
μ [Debye]			15.30186

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1800.01732021	Eh
Final Single Point Energy	-1800.05337885
CPCM Dielectric	-0.05680088	Eh
Nuclear Repulsion	3384.10959787	Eh
Dispersion correction	-0.036058636	Eh

Report data

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