Dicloromezotiaz_CONF26_water

Title:	Dicloromezotiaz_CONF26_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352942
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_CONF26_water
Cl	4.124673	2.399077	2.444716
Cl	4.974809	-2.390661	0.172686
Cl	-3.352277	-0.924315	4.488676
S	-2.890677	-1.932903	1.740550
O	-0.093497	-1.665188	-0.120776
O	1.195589	2.534269	-1.758345
N	-1.399328	-0.508310	-1.547635
N	-0.691117	1.479134	-2.530915
N	-3.062159	0.550520	2.314297
C	-1.553576	0.427600	-2.521744
C	0.751764	0.373583	-0.933923
C	-2.559522	-1.197229	-0.969593
C	-2.521568	0.329224	-3.544568
C	-0.200384	-0.667329	-0.826959
C	0.510372	1.524552	-1.676986
C	-0.842249	2.514856	-3.393808
C	2.011320	0.259358	-0.179018
C	-2.666249	1.402650	-4.395902
C	-2.747969	-0.794092	0.459614
C	-1.849200	2.526750	-4.302672
C	-3.314813	-0.914555	-3.824529
C	2.812122	-0.872392	-0.332639
C	2.425422	1.267573	0.690800
C	-2.862950	0.460089	0.965319
C	3.620277	1.133402	1.376357
C	3.994529	-0.978454	0.376725
C	4.425552	0.014766	1.240735
C	-3.102248	-0.624618	2.829806
H	-2.463994	-2.275115	-1.079263
H	-3.451103	-0.900256	-1.508163
H	-0.111267	3.301947	-3.316652
H	-3.404934	1.343011	-5.184851
H	-1.959211	3.365304	-4.972865
H	-3.496854	-0.976772	-4.896015
H	-4.289713	-0.912598	-3.336261
H	-2.789078	-1.821043	-3.532077
H	2.521033	-1.657570	-1.016327
H	1.812201	2.144043	0.845617
H	-2.805079	1.364229	0.375945
H	5.354130	-0.079221	1.785963

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	1.731398
Cl2	C26	1.731158
Cl3	C28	1.704166
S4	C28	1.715474
S4	C19	1.719899
O5	C14	1.227127
O6	C15	1.222976
N7	C14	1.407881
N7	C10	1.359635
N7	C12	1.467921
N8	C15	1.474732
N8	C16	1.356520
N8	C10	1.360016
N9	C28	1.283864
N9	C24	1.366603
C10	C13	1.411685
C11	C15	1.391094
C11	C17	1.472892
C11	C14	1.414753
C12	H29	1.087654
C12	C19	1.496885
C12	H30	1.083128
C13	C18	1.377659
C13	C21	1.501533
C16	H31	1.076940
C16	C20	1.356512
C17	C22	1.394898
C17	C23	1.394475
C18	H32	1.082429
C18	C20	1.392789
C19	C24	1.357177
C20	H33	1.079089
C21	H36	1.087955
C21	H35	1.090339
C21	H34	1.088619
C22	H37	1.081049
C22	C26	1.382944
C23	C25	1.384077
C23	H38	1.080837
C24	H39	1.080824
C25	C27	1.384994
C26	C27	1.385200
C27	H40	1.080909

Solvation input


CPCM Dielectric	-0.06395788Eh
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	-2824.89240296	Eh
Nuclear Repulsion	3167.42145625	Eh
Electronic Energy	-5992.31385921	Eh
One Electron Energy	-10183.37901303	Eh
Two Electron Energy	4191.06515383	Eh
Potential Energy	-5642.84168138	Eh
Kinetic Energy	2817.94927842	Eh
Virial Ratio	2.00246389
Dispersion correction	-0.023187368	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.74984	16.78106	-4.96878
y	3.73541	-3.57842	0.15699
z	-33.84988	28.44914	-5.40075
μ [Debye]			18.65782

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2824.89240296	Eh
Final Single Point Energy	-2824.91559033
CPCM Dielectric	-0.06395788	Eh
Nuclear Repulsion	3167.42145625	Eh
Dispersion correction	-0.023187368	Eh

Report data

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