tribenuron_CONF3_water

Title:	tribenuron_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425944
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H17N5O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
tribenuron_CONF3_water
S	1.512638	-0.071887	1.577887
O	1.485250	1.379328	1.659814
O	1.795883	-0.850216	2.765091
O	2.662400	2.583550	-1.051744
O	0.427255	-2.664761	0.842525
O	0.811986	1.372643	-1.393356
O	-3.123325	2.422276	0.201837
N	0.003332	-0.461923	0.995614
N	-1.626609	-1.945978	0.165880
N	-3.699679	-1.391095	-0.651903
N	-2.316911	0.293524	0.201145
N	-4.443992	0.840430	-0.631372
C	2.659812	-0.537422	0.311207
C	2.837109	0.273331	-0.810278
C	3.438770	-1.666501	0.510695
C	3.807346	-0.075514	-1.738649
C	-0.347016	-1.744342	0.683450
C	4.392908	-2.009914	-0.434421
C	4.574226	-1.217971	-1.556035
C	1.978216	1.462315	-1.100032
C	-2.570888	-0.974364	-0.100002
C	-1.998206	-3.327177	-0.153410
C	-4.601918	-0.448063	-0.902188
C	-3.283562	1.150814	-0.078714
C	-5.880504	-0.859292	-1.537500
C	1.954660	3.796607	-1.340584
C	-1.900296	2.855436	0.802052
H	-0.664823	0.299137	0.800250
H	3.317697	-2.275878	1.394499
H	3.959556	0.541455	-2.614364
H	4.997064	-2.893764	-0.284780
H	5.320780	-1.482024	-2.292520
H	-2.902241	-3.607239	0.379235
H	-2.161120	-3.445167	-1.221390
H	-1.201377	-3.992124	0.150680
H	-5.938618	-1.936761	-1.660079
H	-6.726704	-0.521370	-0.939346
H	-5.975504	-0.389053	-2.517413
H	1.147664	3.957114	-0.624736
H	2.686405	4.593520	-1.246579
H	1.552520	3.787988	-2.353761
H	-2.024788	3.919214	0.983113
H	-1.056726	2.703913	0.129858
H	-1.717641	2.349579	1.749815

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	C13	1.771217
S1	N8	1.664084
S1	O2	1.453784
S1	O3	1.447576
O4	C26	1.433817
O4	C20	1.314385
O5	C17	1.213248
O6	C20	1.205891
O7	C27	1.429575
O7	C24	1.311869
N8	C17	1.365573
N8	H28	1.031412
N9	C22	1.465517
N9	C17	1.394953
N9	C21	1.380721
N10	C23	1.328904
N10	C21	1.323793
N11	C21	1.327680
N11	C24	1.321999
N12	C23	1.326083
N12	C24	1.322258
C13	C14	1.395164
C13	C15	1.386142
C14	C20	1.495105
C14	C16	1.387417
C15	C18	1.386202
C15	H29	1.080328
C16	C19	1.388042
C16	H30	1.081987
C18	C19	1.384943
C18	H31	1.081012
C19	H32	1.081424
C22	H34	1.086758
C22	H33	1.086013
C22	H35	1.081463
C23	C25	1.485770
C25	H38	1.091045
C25	H37	1.089970
C25	H36	1.085975
C26	H39	1.090616
C26	H41	1.090100
C26	H40	1.085983
C27	H44	1.089729
C27	H43	1.089226
C27	H42	1.086234

Solvation input


CPCM Dielectric	-0.04960477Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-1705.33877870	Eh
Nuclear Repulsion	2886.02891500	Eh
Electronic Energy	-4591.36769370	Eh
One Electron Energy	-8075.37789697	Eh
Two Electron Energy	3484.01020328	Eh
Potential Energy	-3404.50344580	Eh
Kinetic Energy	1699.16466710	Eh
Virial Ratio	2.00363362
Dispersion correction	-0.024765218	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.88084	7.16763	0.28679
y	1.96616	-1.60754	0.35862
z	-9.55643	7.16780	-2.38863
μ [Debye]			6.18258

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.3387787	Eh
Final Single Point Energy	-1705.36354391
CPCM Dielectric	-0.04960477	Eh
Nuclear Repulsion	2886.028915	Eh
Dispersion correction	-0.024765218	Eh

Report data

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