Dicloromezotiaz_CONF2_water

Title:	Dicloromezotiaz_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352947
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_CONF2_water
Cl	3.455334	0.800316	3.474777
Cl	6.144547	-0.503471	-0.984154
Cl	-3.971082	-0.348659	4.392712
S	-2.269581	-0.818211	2.015153
O	-0.061642	-1.306520	0.492429
O	1.816834	1.381115	-2.840540
N	-1.336411	-0.483677	-1.172940
N	-0.398247	0.781970	-2.888051
N	-4.825918	-1.022431	1.985850
C	-1.514988	0.290237	-2.279232
C	0.997299	0.129328	-1.026114
C	-2.315130	-1.502393	-0.753888
C	-2.776051	0.629151	-2.825918
C	-0.103132	-0.583792	-0.503168
C	0.928624	0.783927	-2.249201
C	-0.452313	1.385906	-4.103277
C	2.266027	0.126969	-0.277266
C	-2.798465	1.226144	-4.067037
C	-3.038467	-1.219284	0.519798
C	-1.630860	1.564278	-4.746315
C	-4.081425	0.486598	-2.100081
C	3.474178	-0.170115	-0.908147
C	2.273316	0.432874	1.084729
C	-4.380292	-1.284716	0.721018
C	3.466851	0.429520	1.783026
C	4.651755	-0.148156	-0.180980
C	4.677078	0.144875	1.171957
C	-3.822394	-0.754074	2.741571
H	-1.771165	-2.443054	-0.673035
H	-3.038683	-1.659839	-1.546304
H	0.490968	1.717684	-4.502272
H	-3.757945	1.473298	-4.502211
H	-1.651581	2.024409	-5.722073
H	-3.979987	0.686415	-1.036562
H	-4.545515	-0.490961	-2.226670
H	-4.779189	1.220567	-2.499150
H	3.496543	-0.432357	-1.956076
H	1.353782	0.687790	1.592837
H	-5.097372	-1.522425	-0.051228
H	5.603164	0.152094	1.729147

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	1.731948
Cl2	C26	1.731983
Cl3	C28	1.706674
S4	C19	1.728621
S4	C28	1.715525
O5	C14	1.230963
O6	C15	1.222797
N7	C14	1.406981
N7	C12	1.473526
N7	C10	1.361879
N8	C15	1.472657
N8	C16	1.358100
N8	C10	1.363661
N9	C28	1.284597
N9	C24	1.366446
C10	C13	1.415630
C11	C14	1.411723
C11	C17	1.473245
C11	C15	1.388941
C12	C19	1.491859
C12	H30	1.084547
C12	H29	1.089623
C13	C21	1.500387
C13	C18	1.377418
C16	H31	1.076593
C16	C20	1.354359
C17	C22	1.394955
C17	C23	1.395945
C18	H32	1.082157
C18	C20	1.392499
C19	C24	1.358405
C20	H33	1.079006
C21	H34	1.086871
C21	H36	1.088504
C21	H35	1.089507
C22	H37	1.080475
C22	C26	1.384175
C23	H38	1.081064
C23	C25	1.382807
C24	H39	1.080312
C25	C27	1.385308
C26	C27	1.384539
C27	H40	1.080809

Solvation input


CPCM Dielectric	-0.05820884Eh
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	-2824.89476019	Eh
Nuclear Repulsion	3154.47431919	Eh
Electronic Energy	-5979.36907938	Eh
One Electron Energy	-10156.79799116	Eh
Two Electron Energy	4177.42891178	Eh
Potential Energy	-5642.83071040	Eh
Kinetic Energy	2817.93595021	Eh
Virial Ratio	2.00246947
Dispersion correction	-0.023016335	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.00319	19.56335	-4.43984
y	1.60813	-1.11211	0.49602
z	-29.48255	24.75726	-4.72529
μ [Debye]			16.52884

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2824.89476019	Eh
Final Single Point Energy	-2824.91777653
CPCM Dielectric	-0.05820884	Eh
Nuclear Repulsion	3154.47431919	Eh
Dispersion correction	-0.023016335	Eh

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