Dicloromezotiaz_CONF10_water

Title:	Dicloromezotiaz_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352953
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H12Cl3N3O2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

40
Dicloromezotiaz_CONF10_water
Cl	6.345075	-0.002102	-1.108229
Cl	3.817180	0.053976	3.628146
Cl	-5.162194	-2.767152	3.169225
S	-3.859845	-2.613829	0.511398
O	0.312703	-1.375286	0.126797
O	1.871574	2.451454	-2.052885
N	-1.078027	-0.124783	-1.148319
N	-0.316786	1.776999	-2.250183
N	-3.346063	-0.996810	2.421911
C	-1.367164	0.993781	-1.871420
C	1.200578	0.582372	-0.798451
C	-1.993446	-1.258729	-1.080734
C	-2.673439	1.395399	-2.251403
C	0.179127	-0.358685	-0.547773
C	1.041381	1.627374	-1.694416
C	-0.466159	2.810474	-3.117884
C	2.498510	0.400813	-0.123922
C	-2.787476	2.438143	-3.145003
C	-2.688903	-1.377165	0.236854
C	-1.680219	3.132184	-3.623452
C	-3.955220	0.838981	-1.695615
C	2.550782	0.325073	1.267992
C	3.681084	0.299547	-0.854615
C	-2.561675	-0.630445	1.362080
C	4.883178	0.128469	-0.189316
C	3.768172	0.148721	1.900083
C	4.954983	0.049082	1.191637
C	-4.062159	-2.013289	2.110531
H	-1.408589	-2.159033	-1.271540
H	-2.698209	-1.204855	-1.904357
H	0.433256	3.350989	-3.358748
H	-3.778528	2.744259	-3.453497
H	-1.777404	3.944293	-4.327268
H	-3.889557	0.621265	-0.633479
H	-4.298338	-0.055755	-2.213311
H	-4.734146	1.588357	-1.816526
H	1.645582	0.418978	1.852728
H	3.661861	0.335952	-1.935293
H	-1.906808	0.221876	1.470167
H	5.900755	-0.085986	1.697467

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C25	1.731645
Cl2	C26	1.731352
Cl3	C28	1.702709
S4	C28	1.720118
S4	C19	1.725056
O5	C14	1.227341
O6	C15	1.223449
N7	C14	1.412729
N7	C12	1.458901
N7	C10	1.362960
N8	C16	1.357677
N8	C15	1.475087
N8	C10	1.363886
N9	C24	1.368477
N9	C28	1.281788
C10	C13	1.418463
C11	C15	1.385686
C11	C17	1.473968
C11	C14	1.411308
C12	C19	1.494565
C12	H29	1.090418
C12	H30	1.085333
C13	C21	1.503816
C13	C18	1.377984
C16	H31	1.076624
C16	C20	1.353897
C17	C22	1.394953
C17	C23	1.393789
C18	H32	1.082155
C18	C20	1.391627
C19	C24	1.356433
C20	H33	1.079038
C21	H34	1.086207
C21	H36	1.087616
C21	H35	1.089170
C22	H37	1.081721
C22	C26	1.382996
C23	C25	1.384529
C23	H38	1.081462
C24	H39	1.080271
C25	C27	1.385095
C26	C27	1.385765
C27	H40	1.081014

Solvation input


CPCM Dielectric	-0.06261826Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2824.89404009	Eh
Nuclear Repulsion	3117.13309458	Eh
Electronic Energy	-5942.02713467	Eh
One Electron Energy	-10081.95356424	Eh
Two Electron Energy	4139.92642956	Eh
Potential Energy	-5642.81660975	Eh
Kinetic Energy	2817.92256966	Eh
Virial Ratio	2.00247398
Dispersion correction	-0.023379725	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.89507	13.70847	-5.18660
y	13.32941	-11.83311	1.49630
z	-22.63315	18.43019	-4.20296
μ [Debye]			17.38944

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2824.89404009	Eh
Final Single Point Energy	-2824.91741981
CPCM Dielectric	-0.06261826	Eh
Nuclear Repulsion	3117.13309458	Eh
Dispersion correction	-0.023379725	Eh

Report data

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