Dicloromezotiaz_CONF19_water

Title:	Dicloromezotiaz_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352948
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_CONF19_water
Cl	3.261958	-0.788198	3.469264
Cl	5.876599	0.579450	-1.016436
Cl	-2.828736	-2.058486	4.057040
S	-2.039283	0.149988	2.249392
O	-0.248798	1.736854	0.732660
O	1.258330	-1.220487	-2.572096
N	-1.528091	1.208384	-1.043559
N	-0.724885	-0.084488	-2.804952
N	-3.986156	-1.444265	1.764683
C	-1.658540	0.783407	-2.327888
C	0.707764	0.338637	-0.899733
C	-2.707007	1.471840	-0.201012
C	-2.672465	1.237905	-3.199171
C	-0.312762	1.136384	-0.340190
C	0.514257	-0.391133	-2.068899
C	-0.842946	-0.655594	-4.029585
C	1.989901	0.192419	-0.185487
C	-2.780705	0.629229	-4.430545
C	-2.938718	0.380904	0.791798
C	-1.887574	-0.356752	-4.842247
C	-3.557971	2.415708	-2.909978
C	3.191635	0.430822	-0.851523
C	2.021964	-0.190066	1.155189
C	-3.916564	-0.559700	0.727185
C	3.238273	-0.317110	1.802259
C	4.390773	0.284207	-0.176450
C	4.442081	-0.085608	1.157416
C	-3.069429	-1.169738	2.622490
H	-3.593831	1.500425	-0.820327
H	-2.616786	2.446690	0.271302
H	-0.055155	-1.334895	-4.308916
H	-3.553994	0.965276	-5.109284
H	-1.971658	-0.831620	-5.807673
H	-3.087050	3.144537	-2.253484
H	-4.515316	2.128732	-2.473493
H	-3.778805	2.921034	-3.848730
H	3.187846	0.742316	-1.887374
H	1.104798	-0.405759	1.685434
H	-4.629881	-0.632316	-0.081397
H	5.385163	-0.190016	1.675267

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	1.732452
Cl2	C26	1.732173
Cl3	C28	1.704623
S4	C19	1.728261
S4	C28	1.715249
O5	C14	1.231123
O6	C15	1.222571
N7	C14	1.406036
N7	C10	1.359089
N7	C12	1.472799
N8	C15	1.473526
N8	C16	1.356402
N8	C10	1.361082
N9	C28	1.285141
N9	C24	1.365174
C10	C13	1.412001
C11	C17	1.474925
C11	C14	1.411015
C11	C15	1.391747
C12	H30	1.086993
C12	H29	1.082047
C12	C19	1.493152
C13	C21	1.501657
C13	C18	1.377855
C16	H31	1.077075
C16	C20	1.356825
C17	C22	1.394491
C17	C23	1.394538
C18	C20	1.392602
C18	H32	1.082400
C19	C24	1.358342
C20	H33	1.079174
C21	H35	1.090589
C21	H36	1.088750
C21	H34	1.088091
C22	C26	1.383890
C22	H37	1.081679
C23	C25	1.383563
C23	H38	1.081146
C24	H39	1.080694
C25	C27	1.385124
C26	C27	1.385133
C27	H40	1.080960

Solvation input


CPCM Dielectric	-0.06059483Eh
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	-2824.89382237	Eh
Nuclear Repulsion	3196.74075671	Eh
Electronic Energy	-6021.63457907	Eh
One Electron Energy	-10241.77804207	Eh
Two Electron Energy	4220.14346300	Eh
Potential Energy	-5642.83211768	Eh
Kinetic Energy	2817.93829532	Eh
Virial Ratio	2.00246830
Dispersion correction	-0.023406937	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.41076	20.71772	-4.69303
y	12.76127	-10.93938	1.82189
z	-30.42028	25.58233	-4.83795
μ [Debye]			17.74706

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2824.89382237	Eh
Final Single Point Energy	-2824.9172293
CPCM Dielectric	-0.06059483	Eh
Nuclear Repulsion	3196.74075671	Eh
Dispersion correction	-0.023406937	Eh

Report data

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