Dicloromezotiaz_CONF24_water

Title:	Dicloromezotiaz_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352943
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_CONF24_water
Cl	5.814186	1.090945	-0.552253
Cl	2.930755	-0.907365	3.510290
Cl	-2.786089	-1.909052	4.237547
S	-2.653902	-2.405753	1.317643
O	0.024373	-1.738274	-0.639976
O	0.962360	2.810059	-1.278693
N	-1.400127	-0.380290	-1.741423
N	-0.814582	1.797387	-2.324757
N	-2.675793	-0.067291	2.346281
C	-1.622265	0.719475	-2.508656
C	0.685021	0.499682	-0.937398
C	-2.519432	-1.186623	-1.234336
C	-2.606817	0.765389	-3.518644
C	-0.175205	-0.610571	-1.080885
C	0.365471	1.755611	-1.442120
C	-1.020169	2.962638	-2.987491
C	1.914265	0.356248	-0.136861
C	-2.805717	1.964433	-4.167338
C	-2.600034	-1.053592	0.255718
C	-2.033091	3.087915	-3.881633
C	-3.366918	-0.440772	-3.989202
C	1.853732	-0.152240	1.160247
C	3.147257	0.739553	-0.660577
C	-2.618989	0.088169	0.990266
C	4.288794	0.610781	0.110872
C	3.016316	-0.276424	1.900037
C	4.251476	0.100101	1.397629
C	-2.700610	-1.316120	2.643038
H	-2.425842	-2.224313	-1.546687
H	-3.444988	-0.808370	-1.653017
H	-0.327003	3.757206	-2.767482
H	-3.552976	2.015385	-4.948813
H	-2.184512	4.025318	-4.394389
H	-2.803481	-1.364114	-3.871102
H	-3.583854	-0.325952	-5.049842
H	-4.324238	-0.558998	-3.480767
H	0.902069	-0.429334	1.593869
H	3.214869	1.123618	-1.669284
H	-2.584263	1.085133	0.573921
H	5.151396	0.000336	1.988093

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	1.731217
Cl2	C26	1.731566
Cl3	C28	1.703330
S4	C19	1.720153
S4	C28	1.716436
O5	C14	1.227170
O6	C15	1.222639
N7	C14	1.410593
N7	C12	1.469746
N7	C10	1.359218
N8	C15	1.474218
N8	C16	1.356205
N8	C10	1.359436
N9	C24	1.366079
N9	C28	1.283844
C10	C13	1.411215
C11	C15	1.390760
C11	C14	1.411821
C11	C17	1.473931
C12	C19	1.498150
C12	H29	1.087714
C12	H30	1.083985
C13	C18	1.377705
C13	C21	1.501334
C16	H31	1.077136
C16	C20	1.356906
C17	C22	1.394530
C17	C23	1.393367
C18	H32	1.082449
C18	C20	1.393122
C19	C24	1.357770
C20	H33	1.079153
C21	H35	1.088670
C21	H34	1.088104
C21	H36	1.090388
C22	C26	1.383587
C22	H37	1.081883
C23	C25	1.383771
C23	H38	1.081465
C24	H39	1.080965
C25	C27	1.384894
C26	C27	1.385570
C27	H40	1.080952

Solvation input


CPCM Dielectric	-0.06468883Eh
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	-2824.89172328	Eh
Nuclear Repulsion	3204.71579271	Eh
Electronic Energy	-6029.60751599	Eh
One Electron Energy	-10258.02843779	Eh
Two Electron Energy	4228.42092180	Eh
Potential Energy	-5642.84186279	Eh
Kinetic Energy	2817.95013952	Eh
Virial Ratio	2.00246335
Dispersion correction	-0.024398364	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.95361	17.84385	-5.10976
y	8.19455	-7.29695	0.89760
z	-33.39812	28.14705	-5.25107
μ [Debye]			18.76271

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2824.89172328	Eh
Final Single Point Energy	-2824.91612164
CPCM Dielectric	-0.06468883	Eh
Nuclear Repulsion	3204.71579271	Eh
Dispersion correction	-0.024398364	Eh

Report data

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