cyclosulfamuron_CONF157_water

Title:	cyclosulfamuron_CONF157_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428128
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H19N5O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
cyclosulfamuron_CONF157_water
S	-1.883233	0.813604	0.727734
O	-2.897293	-3.066840	-0.671040
O	-2.003883	-0.559615	1.156898
O	-2.557519	1.881499	1.423752
O	-0.266584	3.151744	-0.120090
O	2.586077	-1.978349	2.071453
O	6.048515	0.983598	1.193656
N	-2.355155	0.920448	-0.846187
N	-0.237357	1.058437	0.758725
N	1.731396	2.219863	0.375544
N	2.138268	0.097530	1.226565
N	3.889094	1.613975	0.779529
C	-4.396040	-1.262970	-0.931851
C	-5.097577	-1.379525	0.400380
C	-5.627140	-2.122737	-0.762517
C	-3.095430	-1.943119	-1.093259
C	-2.031806	-1.265896	-1.897909
C	-1.719714	0.092381	-1.807577
C	-1.335785	-2.048328	-2.818675
C	-0.766391	0.652010	-2.649934
C	-0.399172	-1.487615	-3.670297
C	-0.122113	-0.130317	-3.593440
C	0.359233	2.204045	0.313936
C	2.618483	1.259264	0.818007
C	3.019870	-0.803145	1.649081
C	4.756831	0.704015	1.201625
C	4.379754	-0.552404	1.662090
C	1.184649	-2.243087	2.055820
C	6.484269	2.258894	0.729479
H	-4.522797	-0.332189	-1.465309
H	-4.584126	-1.935485	1.173460
H	-5.620882	-0.498227	0.745643
H	-6.526810	-1.762801	-1.243185
H	-5.492810	-3.196079	-0.791834
H	-1.558763	-3.104273	-2.892812
H	-0.531426	1.705870	-2.569134
H	-2.480411	1.886763	-1.134965
H	0.109258	-2.107873	-4.395558
H	0.605319	0.319586	-4.255091
H	2.152728	3.083570	0.059873
H	5.099045	-1.281396	2.004887
H	1.071526	-3.253200	2.438746
H	0.779297	-2.204268	1.044380
H	0.638303	-1.558311	2.704618
H	6.076152	3.069266	1.332269
H	6.222373	2.418093	-0.315925
H	7.566049	2.250734	0.828475
H	0.379008	0.289214	1.060509

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	N9	1.664275
S1	N8	1.646619
S1	O3	1.443769
S1	O4	1.442048
O2	C16	1.216666
O5	C23	1.215796
O6	C28	1.426300
O6	C25	1.321998
O7	C29	1.425385
O7	C26	1.321619
N8	C18	1.419067
N8	H37	1.016291
N9	C23	1.366080
N9	H48	1.030865
N10	C24	1.380379
N10	C23	1.373636
N10	H40	1.011513
N11	C25	1.329269
N11	C24	1.321799
N12	C26	1.326333
N12	C24	1.319755
C13	C15	1.511119
C13	C14	1.510158
C13	C16	1.476564
C13	H30	1.080277
C14	C15	1.478219
C14	H31	1.081839
C14	H32	1.081546
C15	H34	1.082112
C15	H33	1.081666
C16	C17	1.495790
C17	C18	1.396595
C17	C19	1.394437
C18	C20	1.389811
C19	C21	1.384523
C19	H35	1.081774
C20	C22	1.384678
C20	H36	1.082755
C21	C22	1.387417
C21	H38	1.081307
C22	H39	1.081366
C25	C27	1.382868
C26	C27	1.390253
C27	H41	1.079962
C28	H43	1.090334
C28	H44	1.090115
C28	H42	1.086166
C29	H46	1.089405
C29	H45	1.089320
C29	H47	1.086331

Solvation input


CPCM Dielectric	-0.05170029Eh
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	-1782.72902567	Eh
Nuclear Repulsion	3144.51998229	Eh
Electronic Energy	-4927.24900796	Eh
One Electron Energy	-8694.06952685	Eh
Two Electron Energy	3766.82051889	Eh
Potential Energy	-3558.87843619	Eh
Kinetic Energy	1776.14941051	Eh
Virial Ratio	2.00370443
Dispersion correction	-0.027836117	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.67278	3.39880	2.72602
y	-6.33429	7.08782	0.75353
z	-5.49901	3.52316	-1.97585
μ [Debye]			8.76937

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.72902567	Eh
Final Single Point Energy	-1782.75686179
CPCM Dielectric	-0.05170029	Eh
Nuclear Repulsion	3144.51998229	Eh
Dispersion correction	-0.027836117	Eh

Report data

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