Dicloromezotiaz_CONF26_gas

Title:	Dicloromezotiaz_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352974
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_gas
Cl	4.364663	2.323457	2.323588
Cl	4.980263	-2.567785	0.196910
Cl	-2.910138	0.052921	4.407900
S	-1.872015	-1.028766	1.851655
O	-0.010282	-1.695233	-0.146984
O	1.257416	2.542063	-1.722626
N	-1.328296	-0.513024	-1.534065
N	-0.650977	1.494764	-2.461092
N	-4.067716	0.289987	2.049147
C	-1.515412	0.448191	-2.460853
C	0.865678	0.340467	-0.945885
C	-2.446432	-1.262004	-0.939832
C	-2.514534	0.400162	-3.467946
C	-0.095943	-0.690310	-0.831327
C	0.611589	1.523419	-1.636714
C	-0.829388	2.570782	-3.258137
C	2.134263	0.198123	-0.210470
C	-2.686337	1.514997	-4.255600
C	-2.798005	-0.758146	0.419890
C	-1.869470	2.637405	-4.129497
C	-3.293498	-0.841243	-3.807297
C	2.877741	-0.974399	-0.329313
C	2.606196	1.218652	0.612095
C	-3.911753	-0.045318	0.740979
C	3.796358	1.052330	1.296966
C	4.064602	-1.109800	0.365558
C	4.545973	-0.106735	1.189911
C	-3.078039	-0.168681	2.727507
H	-2.200805	-2.321353	-0.931703
H	-3.331823	-1.134763	-1.549149
H	-0.079840	3.338825	-3.144782
H	-3.447785	1.493882	-5.025302
H	-2.005190	3.511897	-4.746896
H	-3.507340	-0.845623	-4.875008
H	-4.254638	-0.903697	-3.294630
H	-2.734133	-1.749999	-3.592186
H	2.535820	-1.778100	-0.964179
H	2.048411	2.135928	0.725909
H	-4.669829	0.253879	0.029176
H	5.473744	-0.224224	1.730615

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	1.729938
Cl2	C26	1.729913
Cl3	C28	1.703238
S4	C28	1.720859
S4	C19	1.726454
O5	C14	1.218825
O6	C15	1.209177
N7	C14	1.429673
N7	C12	1.471160
N7	C10	1.348289
N8	C15	1.508142
N8	C16	1.350898
N8	C10	1.357410
N9	C24	1.359433
N9	C28	1.284527
C10	C13	1.419432
C11	C15	1.393263
C11	C17	1.473229
C11	C14	1.414334
C12	H29	1.087483
C12	C19	1.492086
C12	H30	1.082301
C13	C18	1.375781
C13	C21	1.504337
C16	H31	1.079149
C16	C20	1.358484
C17	C22	1.393446
C17	C23	1.393131
C18	H32	1.082908
C18	C20	1.393906
C19	C24	1.360756
C20	H33	1.079045
C21	H36	1.088577
C21	H34	1.088923
C21	H35	1.091109
C22	H37	1.079769
C22	C26	1.381962
C23	C25	1.383184
C23	H38	1.079571
C24	H39	1.082064
C25	C27	1.384491
C26	C27	1.384708
C27	H40	1.080242

Total SCF energy

	Value	Units
Total Energy	-2824.86149718	Eh
Nuclear Repulsion	3184.03675062	Eh
Electronic Energy	-6008.89824780	Eh
One Electron Energy	-10215.74405994	Eh
Two Electron Energy	4206.84581214	Eh
Potential Energy	-5642.86286938	Eh
Kinetic Energy	2818.00137220	Eh
Virial Ratio	2.00243439
Dispersion correction	-0.022769558	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.48490	21.41963	-3.06527
y	0.93516	-0.73061	0.20455
z	-33.36013	29.83491	-3.52522
μ [Debye]			11.88541

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2824.86149718	Eh
Final Single Point Energy	-2824.88426673
Nuclear Repulsion	3184.03675062	Eh
Dispersion correction	-0.022769558	Eh

Report data

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