Dicloromezotiaz_CONF20_water

Title:	Dicloromezotiaz_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352946
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_CONF20_water
Cl	5.090828	-2.355856	0.188663
Cl	4.146193	2.491997	2.292971
Cl	-3.192881	-0.119809	4.417804
S	-2.011139	-1.179386	1.917296
O	-0.021164	-1.785279	-0.003380
O	1.118627	2.382997	-1.811554
N	-1.369323	-0.743724	-1.477312
N	-0.771927	1.269344	-2.484089
N	-4.273704	0.021692	2.012773
C	-1.583864	0.176946	-2.454930
C	0.755943	0.236199	-0.917354
C	-2.482401	-1.507495	-0.890084
C	-2.561820	0.033462	-3.464020
C	-0.163586	-0.824731	-0.760328
C	0.460994	1.360634	-1.682317
C	-1.002265	2.306398	-3.327623
C	2.034625	0.184633	-0.187309
C	-2.788433	1.109480	-4.294325
C	-2.893193	-0.982370	0.444495
C	-2.037701	2.278786	-4.203084
C	-3.282538	-1.250056	-3.760826
C	2.438201	1.239130	0.631333
C	2.865504	-0.928528	-0.316139
C	-4.052326	-0.326645	0.711310
C	4.068996	-0.969066	0.364407
C	3.654457	1.169673	1.288267
C	4.491296	0.072011	1.174739
C	-3.287154	-0.374650	2.734429
H	-2.225899	-2.563064	-0.855626
H	-3.356094	-1.415927	-1.519940
H	-0.307955	3.127027	-3.263429
H	-3.540351	1.017110	-5.067400
H	-2.215531	3.120185	-4.854776
H	-4.250120	-1.319300	-3.262473
H	-2.697318	-2.129391	-3.499276
H	-3.475911	-1.297528	-4.831168
H	1.802626	2.102724	0.766558
H	2.581336	-1.749176	-0.960078
H	-4.793082	-0.083380	-0.036926
H	5.436882	0.029221	1.696698

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	1.731535
Cl2	C26	1.731986
Cl3	C28	1.705164
S4	C28	1.715669
S4	C19	1.727998
O5	C14	1.231222
O6	C15	1.222460
N7	C14	1.405144
N7	C12	1.472116
N7	C10	1.359926
N8	C15	1.473522
N8	C16	1.356498
N8	C10	1.361406
N9	C24	1.365340
N9	C28	1.284973
C10	C13	1.412533
C11	C15	1.391588
C11	C17	1.473313
C11	C14	1.412715
C12	H29	1.086833
C12	C19	1.491847
C12	H30	1.080945
C13	C18	1.377888
C13	C21	1.501648
C16	H31	1.076856
C16	C20	1.356216
C17	C23	1.395021
C17	C22	1.394637
C18	H32	1.082385
C18	C20	1.392552
C19	C24	1.358218
C20	H33	1.079017
C21	H35	1.088173
C21	H36	1.088705
C21	H34	1.090580
C22	C26	1.384076
C22	H37	1.080757
C23	H38	1.081144
C23	C25	1.383177
C24	H39	1.080627
C25	C27	1.385214
C26	C27	1.384937
C27	H40	1.080928

Solvation input


CPCM Dielectric	-0.05995715Eh
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	-2824.89434832	Eh
Nuclear Repulsion	3177.14998572	Eh
Electronic Energy	-6002.04433405	Eh
One Electron Energy	-10202.64272079	Eh
Two Electron Energy	4200.59838675	Eh
Potential Energy	-5642.83982978	Eh
Kinetic Energy	2817.94548146	Eh
Virial Ratio	2.00246593
Dispersion correction	-0.022758204	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.99541	19.45960	-4.53581
y	-1.30425	1.24037	-0.06388
z	-33.40091	28.15623	-5.24467
μ [Debye]			17.62555

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2824.89434832	Eh
Final Single Point Energy	-2824.91710653
CPCM Dielectric	-0.05995715	Eh
Nuclear Repulsion	3177.14998572	Eh
Dispersion correction	-0.022758204	Eh

Report data

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