Dicloromezotiaz_CONF25_gas

Title:	Dicloromezotiaz_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352975
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_CONF25_gas
Cl	4.872694	-2.710918	-0.652753
Cl	4.938050	1.664453	2.455695
Cl	-2.666668	-4.012526	2.572047
S	-1.753779	-1.237398	2.072471
O	-0.012581	0.914295	1.557044
O	1.321108	0.126782	-2.872322
N	-1.373251	1.369566	-0.175893
N	-0.694236	1.110323	-2.370826
N	-3.943524	-2.202967	1.138588
C	-1.592784	1.609864	-1.484250
C	0.897098	0.615132	-0.594696
C	-2.470937	1.214393	0.790304
C	-2.661458	2.399460	-1.984775
C	-0.103017	0.965441	0.342597
C	0.637869	0.534138	-1.961508
C	-0.895873	1.169486	-3.705509
C	2.226602	0.222500	-0.094729
C	-2.854326	2.430279	-3.346694
C	-2.751686	-0.217066	1.102410
C	-1.995724	1.772924	-4.226232
C	-3.496218	3.309781	-1.125909
C	2.881014	1.020493	0.843114
C	2.853840	-0.934528	-0.552501
C	-3.852260	-0.915832	0.711210
C	4.108256	-1.270345	-0.075832
C	4.134002	0.657904	1.300514
C	4.771085	-0.487668	0.853734
C	-2.918449	-2.486306	1.859105
H	-3.383499	1.617909	0.371889
H	-2.238543	1.787658	1.685022
H	-0.112748	0.717735	-4.294673
H	-3.669142	3.024303	-3.741630
H	-2.148591	1.795084	-5.294157
H	-3.789626	4.179790	-1.711779
H	-2.944323	3.679500	-0.263227
H	-4.418092	2.848331	-0.767966
H	2.419760	1.924591	1.211720
H	2.369299	-1.574805	-1.273743
H	-4.647033	-0.508992	0.099603
H	5.751046	-0.760080	1.217735

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	1.729871
Cl2	C26	1.730340
Cl3	C28	1.703240
S4	C19	1.725663
S4	C28	1.720974
O5	C14	1.218883
O6	C15	1.209271
N7	C14	1.430260
N7	C10	1.348234
N7	C12	1.470554
N8	C16	1.351124
N8	C15	1.507990
N8	C10	1.357552
N9	C28	1.284603
N9	C24	1.359300
C10	C13	1.419877
C11	C14	1.414731
C11	C15	1.393533
C11	C17	1.473672
C12	C19	1.491746
C12	H29	1.081973
C12	H30	1.087732
C13	C18	1.375853
C13	C21	1.504380
C16	H31	1.079110
C16	C20	1.358294
C17	C23	1.393448
C17	C22	1.394488
C18	C20	1.393880
C18	H32	1.082942
C19	C24	1.361093
C20	H33	1.079038
C21	H34	1.089150
C21	H35	1.088807
C21	H36	1.091289
C22	C26	1.382268
C22	H37	1.079824
C23	C25	1.383310
C23	H38	1.079317
C24	H39	1.082241
C25	C27	1.384203
C26	C27	1.384855
C27	H40	1.080291

Total SCF energy

	Value	Units
Total Energy	-2824.86178740	Eh
Nuclear Repulsion	3175.44117707	Eh
Electronic Energy	-6000.30296447	Eh
One Electron Energy	-10198.51733723	Eh
Two Electron Energy	4198.21437276	Eh
Potential Energy	-5642.85533153	Eh
Kinetic Energy	2817.99354413	Eh
Virial Ratio	2.00243728
Dispersion correction	-0.022632598	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.60185	23.30644	-3.29541
y	25.05900	-22.50819	2.55080
z	-18.43752	16.38309	-2.05444
μ [Debye]			11.80966

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2824.8617874	Eh
Final Single Point Energy	-2824.88442
Nuclear Repulsion	3175.44117707	Eh
Dispersion correction	-0.022632598	Eh

Report data

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