Dicloromezotiaz_CONF3_water

Title:	Dicloromezotiaz_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352941
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_CONF3_water
Cl	5.073207	2.327386	2.290604
Cl	5.901501	-2.184889	-0.499247
Cl	-6.082167	-0.120213	2.909062
S	-4.303099	-1.687400	1.129675
O	0.779088	-1.879335	0.398847
O	1.494697	2.357598	-1.430536
N	-0.853890	-0.854487	-0.811304
N	-0.507249	1.270602	-1.720691
N	-3.704607	0.627049	2.032786
C	-1.283551	0.155734	-1.622090
C	1.304572	0.190469	-0.547335
C	-1.818233	-1.756330	-0.182646
C	-2.482090	0.107691	-2.373500
C	0.457580	-0.904890	-0.275931
C	0.868782	1.331312	-1.203469
C	-0.934053	2.391367	-2.355450
C	2.694945	0.149633	-0.058476
C	-2.903597	1.269849	-2.983787
C	-2.783021	-1.005390	0.676923
C	-2.152686	2.440645	-2.945456
C	-3.274255	-1.136775	-2.652187
C	3.548114	-0.877193	-0.458214
C	3.174524	1.138259	0.797838
C	-2.656040	0.215402	1.256788
C	4.488280	1.089837	1.229971
C	4.852411	-0.901606	0.002358
C	5.351327	0.076506	0.847167
C	-4.619337	-0.270584	2.051528
H	-1.239305	-2.442809	0.430215
H	-2.320438	-2.382211	-0.911805
H	-0.243464	3.217462	-2.361100
H	-3.830165	1.251408	-3.542137
H	-2.487369	3.348502	-3.423088
H	-2.636199	-1.988833	-2.877697
H	-3.890348	-0.960670	-3.531541
H	-3.955066	-1.409406	-1.845864
H	3.196524	-1.643116	-1.135891
H	2.522759	1.932658	1.134256
H	-1.799466	0.865943	1.153481
H	6.374669	0.049730	1.194122

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	1.731649
Cl2	C26	1.731766
Cl3	C28	1.702307
S4	C19	1.726488
S4	C28	1.719647
O5	C14	1.228103
O6	C15	1.223353
N7	C14	1.417434
N7	C12	1.462357
N7	C10	1.364745
N8	C16	1.356906
N8	C15	1.471280
N8	C10	1.362093
N9	C24	1.367888
N9	C28	1.281728
C10	C13	1.415422
C11	C17	1.474377
C11	C15	1.386343
C11	C14	1.410981
C12	C19	1.494519
C12	H29	1.087203
C12	H30	1.084255
C13	C18	1.378670
C13	C21	1.501295
C16	H31	1.076744
C16	C20	1.354844
C17	C23	1.393073
C17	C22	1.393578
C18	H32	1.081953
C18	C20	1.391438
C19	C24	1.357461
C20	H33	1.079050
C21	H34	1.088105
C21	H35	1.088047
C21	H36	1.089949
C22	H37	1.081434
C22	C26	1.383443
C23	C25	1.383849
C23	H38	1.081224
C24	H39	1.080553
C25	C27	1.385001
C26	C27	1.385396
C27	H40	1.080890

Solvation input


CPCM Dielectric	-0.05856154Eh
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	-2824.89253953	Eh
Nuclear Repulsion	3129.86218943	Eh
Electronic Energy	-5954.75472895	Eh
One Electron Energy	-10106.78411906	Eh
Two Electron Energy	4152.02939011	Eh
Potential Energy	-5642.83060023	Eh
Kinetic Energy	2817.93806071	Eh
Virial Ratio	2.00246793
Dispersion correction	-0.023806226	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.30810	11.12484	-5.18326
y	-0.33224	0.07814	-0.25410
z	-21.64697	18.03463	-3.61233
μ [Debye]			16.07167

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2824.89253953	Eh
Final Single Point Energy	-2824.91634575
CPCM Dielectric	-0.05856154	Eh
Nuclear Repulsion	3129.86218943	Eh
Dispersion correction	-0.023806226	Eh

Report data

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