Dicloromezotiaz_CONF3_gas

Title:	Dicloromezotiaz_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352973
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_gas
Cl	5.234284	2.470745	2.011554
Cl	5.812023	-2.362872	-0.243592
Cl	-6.180205	-0.296676	2.831762
S	-4.312176	-1.785969	1.071158
O	0.798812	-1.923257	0.275005
O	1.446807	2.431473	-1.342351
N	-0.864691	-0.813156	-0.802988
N	-0.520485	1.298185	-1.692307
N	-3.811231	0.536916	2.012193
C	-1.298578	0.188804	-1.601023
C	1.331596	0.211922	-0.541324
C	-1.792912	-1.752647	-0.184008
C	-2.503036	0.153080	-2.355419
C	0.494351	-0.907004	-0.313271
C	0.881902	1.378953	-1.150097
C	-0.930447	2.417411	-2.331841
C	2.725463	0.160190	-0.061889
C	-2.908037	1.314491	-2.972267
C	-2.807831	-1.046139	0.656457
C	-2.143119	2.478382	-2.936742
C	-3.299737	-1.091834	-2.625480
C	3.524662	-0.947785	-0.338802
C	3.266749	1.217329	0.667754
C	-2.735757	0.170227	1.256973
C	4.578019	1.153028	1.102629
C	4.831378	-0.982518	0.110787
C	5.383789	0.060139	0.834830
C	-4.698828	-0.382152	2.001939
H	-1.169850	-2.396968	0.436185
H	-2.259848	-2.410916	-0.911731
H	-0.214957	3.224684	-2.316680
H	-3.833106	1.304338	-3.534314
H	-2.465086	3.387142	-3.421198
H	-2.660935	-1.932308	-2.892354
H	-3.952730	-0.914574	-3.477828
H	-3.940156	-1.386444	-1.794712
H	3.133735	-1.779261	-0.905601
H	2.671132	2.086891	0.901019
H	-1.894673	0.845574	1.187131
H	6.406977	0.021841	1.178921

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	1.730089
Cl2	C26	1.729921
Cl3	C28	1.700115
S4	C19	1.726957
S4	C28	1.728165
O5	C14	1.213069
O6	C15	1.209908
N7	C14	1.447627
N7	C12	1.458552
N7	C10	1.352421
N8	C16	1.352679
N8	C15	1.505724
N8	C10	1.358119
N9	C24	1.364354
N9	C28	1.277740
C10	C13	1.421657
C11	C17	1.474924
C11	C15	1.390968
C11	C14	1.415974
C12	C19	1.495191
C12	H29	1.089952
C12	H30	1.086705
C13	C18	1.376010
C13	C21	1.502490
C16	H31	1.078817
C16	C20	1.356538
C17	C23	1.393884
C17	C22	1.393918
C18	H32	1.082475
C18	C20	1.393199
C19	C24	1.358440
C20	H33	1.078983
C21	H34	1.088892
C21	H35	1.088264
C21	H36	1.089544
C22	H37	1.079554
C22	C26	1.382333
C23	C25	1.382997
C23	H38	1.079495
C24	H39	1.080923
C25	C27	1.383975
C26	C27	1.384388
C27	H40	1.080175

Total SCF energy

	Value	Units
Total Energy	-2824.86108736	Eh
Nuclear Repulsion	3123.09284761	Eh
Electronic Energy	-5947.95393497	Eh
One Electron Energy	-10093.09457874	Eh
Two Electron Energy	4145.14064377	Eh
Potential Energy	-5642.85183092	Eh
Kinetic Energy	2817.99074356	Eh
Virial Ratio	2.00243803
Dispersion correction	-0.023574048	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.11162	12.36425	-3.74737
y	0.29933	-0.43499	-0.13566
z	-21.26780	18.89662	-2.37118
μ [Debye]			11.27702

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2824.86108736	Eh
Final Single Point Energy	-2824.88466141
Nuclear Repulsion	3123.09284761	Eh
Dispersion correction	-0.023574048	Eh

Report data

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