Dicloromezotiaz_CONF18_gas

Title:	Dicloromezotiaz_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352980
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_CONF18_gas
Cl	4.950741	2.799952	1.432877
Cl	4.930682	-2.553866	1.067448
Cl	-3.994333	-1.568047	4.264309
S	-2.198338	-1.412751	1.912852
O	0.042402	-1.371443	0.411625
O	1.802620	1.834174	-2.519861
N	-1.245507	-0.418474	-1.167733
N	-0.406191	1.193628	-2.603228
N	-4.725999	-1.845564	1.744732
C	-1.480650	0.516527	-2.115782
C	1.065287	0.295959	-0.886205
C	-2.128822	-1.574082	-0.936633
C	-2.765785	0.859941	-2.618558
C	0.002027	-0.534450	-0.474967
C	0.970272	1.134022	-1.991934
C	-0.501805	2.037847	-3.655588
C	2.352531	0.228494	-0.168125
C	-2.828797	1.704403	-3.702768
C	-2.896793	-1.583687	0.343491
C	-1.689555	2.274465	-4.266463
C	-4.060253	0.460802	-1.969961
C	2.963013	-0.995567	0.094854
C	2.978119	1.401421	0.248051
C	-4.230971	-1.818299	0.478895
C	4.189113	1.336748	0.912686
C	4.176064	-1.028429	0.758509
C	4.809722	0.128477	1.179523
C	-3.770754	-1.632600	2.576125
H	-1.491954	-2.457503	-0.986513
H	-2.824503	-1.658619	-1.766633
H	0.431762	2.497470	-3.940572
H	-3.803626	1.962967	-4.096617
H	-1.742783	2.936024	-5.117170
H	-4.820374	1.201854	-2.210658
H	-3.982619	0.422973	-0.886812
H	-4.440596	-0.500684	-2.315557
H	2.500599	-1.919047	-0.218808
H	2.522208	2.362265	0.058508
H	-4.908897	-1.983187	-0.347701
H	5.756006	0.089784	1.699143

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	1.729636
Cl2	C26	1.729696
Cl3	C28	1.704148
S4	C28	1.720685
S4	C19	1.726254
O5	C14	1.219931
O6	C15	1.209017
N7	C14	1.431683
N7	C10	1.352152
N7	C12	1.472781
N8	C15	1.507277
N8	C16	1.352520
N8	C10	1.360342
N9	C24	1.359463
N9	C28	1.284158
C10	C13	1.422072
C11	C15	1.390688
C11	C17	1.475530
C11	C14	1.410396
C12	H30	1.086287
C12	H29	1.090193
C12	C19	1.492846
C13	C21	1.501878
C13	C18	1.375717
C16	H31	1.078896
C16	C20	1.356431
C17	C22	1.392900
C17	C23	1.392954
C18	H32	1.082711
C18	C20	1.393052
C19	C24	1.361399
C20	H33	1.078979
C21	H36	1.090208
C21	H35	1.086586
C21	H34	1.088521
C22	H37	1.079364
C22	C26	1.383116
C23	C25	1.382906
C23	H38	1.080279
C24	H39	1.081680
C25	C27	1.384296
C26	C27	1.384632
C27	H40	1.080257

Total SCF energy

	Value	Units
Total Energy	-2824.86261749	Eh
Nuclear Repulsion	3138.87737449	Eh
Electronic Energy	-5963.73999198	Eh
One Electron Energy	-10125.20178867	Eh
Two Electron Energy	4161.46179669	Eh
Potential Energy	-5642.85965337	Eh
Kinetic Energy	2817.99703588	Eh
Virial Ratio	2.00243633
Dispersion correction	-0.022697122	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.04843	21.11337	-2.93505
y	5.51954	-4.70149	0.81805
z	-28.45018	25.43542	-3.01477
μ [Debye]			10.89498

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2824.86261749	Eh
Final Single Point Energy	-2824.88531461
Nuclear Repulsion	3138.87737449	Eh
Dispersion correction	-0.022697122	Eh

Report data

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